Mrv1652305271900022D          

  6  5  0  0  0  0            999 V2000
   19.5231   -4.2764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0942   -3.4515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3798   -3.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6652   -3.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9507   -3.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8088   -3.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005843

> <DATABASE_NAME>
bmdb

> <SMILES>
C=CCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2

> <INCHI_KEY>
ZOJBYZNEUISWFT-UHFFFAOYSA-N

> <FORMULA>
C4H5NS

> <MOLECULAR_WEIGHT>
99.154

> <EXACT_MASS>
99.014269855

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
10.514580270585387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-isothiocyanatoprop-1-ene

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.8008998773333331

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8517148435124207

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
30.491799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allyl isothiocyanate

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0005843

> <GENERIC_NAME>
Allyl isothiocyanate

> <SYNONYMS>
2-Propenyl isothiocyanate; 3-iso-Thiocyanatoprop-1-ene; 3-Isothiocyanato-1-propene; 3-isothiocyanatoprop-1-ene; AITC; Allyl isosulfocyanate; Allyl isosulphocyanate; Allyl isothiocyanate (natural); Allyl isothiocyanate (usp); Allyl isothiocyanate non-perfume grade; Allyl mustard oil; Allyl sevenolum; Allylisothiokyanat [czech]; Allylsenevol; Allylsenfoel; Allylsevenolum; Allyspol; Artificial mustard oil; Carbospol; Caswell No. 027; FEMA No. 2034; Isothiocyanate d'allyle; Isothiocyansaeureallylester; Mustard oil; Oil of mustard; Oleum sinapis; Oleum sinapis volatile; Redskin; Senfoel; Synthetic mustard oil; Volatile mustard oil; Volatile oil of mustard

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