Bovine Metabolome Database: Showing metabocard for Dimethylsulfide (BMDB0002303)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:53:50 UTC

Update Date

2020-05-11 20:23:14 UTC

BMDB ID

BMDB0002303

Secondary Accession Numbers

BMDB02303

Metabolite Identification

Common Name

Dimethylsulfide

Description

Dimethylsulfide, also known as methyl thioether or 2-thiapropane, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. Dimethylsulfide exists in all living species, ranging from bacteria to plants to humans. Based on a literature review a significant number of articles have been published on Dimethylsulfide.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(METHYLsulfanyl)methane	ChEBI
2-Thiapropane	ChEBI
[SMe2]	ChEBI
Dimethyl sulphide	ChEBI
DMS	ChEBI
Methyl sulfide	ChEBI
Methyl thioether	ChEBI
(METHYLsulphanyl)methane	Generator
Dimethyl sulfide	Generator
Methyl sulphide	Generator
Dimethylsulphide	Generator
Dimethyl sulfoxide(reduced)	HMDB
Methylthiomethane	HMDB
2-Thiopropane	HMDB
Dimethyl monosulfide	HMDB
Dimethyl sulfide (natural)	HMDB
Dimethyl thioether	HMDB
Dimethylsulfid	HMDB
Methanethiomethane	HMDB
Methyl monosulfide	HMDB
Methylthiomethyl radical	HMDB
MSM	HMDB
Reduced-dmso	HMDB
Thiobis-methane	HMDB
Thiopropane	HMDB

Chemical Formula

C₂H₆S

Average Molecular Weight

62.134

Monoisotopic Molecular Weight

62.019020882

IUPAC Name

(methylsulfanyl)methane

Traditional Name

dimethyl sulfide

CAS Registry Number

75-18-3

SMILES

CSC

InChI Identifier

InChI=1S/C2H6S/c1-3-2/h1-2H3

InChI Key

QMMFVYPAHWMCMS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Dialkylthioethers

Direct Parent

Dialkylthioethers

Alternative Parents

Substituents

Dialkylthioether
Sulfenyl compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

aliphatic sulfide (CHEBI:17437 )
an organosulfur compound (CPD-7670 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cytoplasm

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-98.3 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	22 mg/mL at 25 °C	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.59	ALOGPS
logP	1.22	ChemAxon
logS	-0.53	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	18.89 m³·mol⁻¹	ChemAxon
Polarizability	7.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01ot-9000000000-8ed5810ef2a492b40ae1	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01ot-9000000000-aab0fb854ed08a99a142	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01ot-9000000000-b8e506cefc1462c55765	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01ot-9000000000-8ed5810ef2a492b40ae1	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01ot-9000000000-aab0fb854ed08a99a142	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01ot-9000000000-b8e506cefc1462c55765	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-9000000000-452048d3bfa7a40636c4	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-01ot-9000000000-8ed5810ef2a492b40ae1	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	splash10-01ot-9000000000-360d47e40fcfcf205bf3	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-01ot-9000000000-b8e506cefc1462c55765	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-ae1ff184cb043d43cd3a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-189f32d3eb2bb107bad1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-5579d822eaf64cbda3b3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9000000000-45a7990a4b612cb72664	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-9000000000-3bb7835f1011f708503e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9000000000-d5b5c0545e3e2ec5e98e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9000000000-6fc9e9a3cbf6090ab8d5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9000000000-6fc9e9a3cbf6090ab8d5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-6fc9e9a3cbf6090ab8d5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-f865abc3930f083f5ea2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-f865abc3930f083f5ea2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-efaeb46b008ef59dd3de	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-01ot-9000000000-3da3b740e54dd0695ac8	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, cyclohexane, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Adipose Tissue
Intestine
Kidney
Liver

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Adipose Tissue	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Intestine	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Kidney	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Liver	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details