1.0 2016-09-30 23:10:42 UTC 2020-04-22 15:14:11 UTC BMDB0004818 BMDB04818 Biotin sulfone 5,5-Dioxide biotin [3AS-(3aa,4b,6aa)]-5,5-dioxide-hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-pentanoic acid [3AS-(3aa,4b,6aa)]-5,5-dioxide-hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-pentanoate Biotin sulphone 5-((3AS,4S,6ar)-5,5-dioxido-2-oxohexahydro-1H-thieno(3,4-D)imidazol-4-yl)pentanoic acid [3AS-(3aa,4b,6aa)]- 5,5-dioxide-hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-pentanoate [3AS-(3aa,4b,6aa)]- 5,5-dioxide-hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-pentanoic acid C10H16N2O5S 276.309 276.077992322 5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-1H-5λ⁶-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid 5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-5λ⁶-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid 40720-05-6 [H][C@]12CS(=O)(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 QPFQYMONYBAUCY-ZKWXMUAHSA-N belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring. Organic compounds Organoheterocyclic compounds Biotin and derivatives Biotin and derivatives Azacyclic compounds Carbonyl compounds Carboximidamides Carboxylic acids Heterocyclic fatty acids Hydrocarbon derivatives Imidazolines Imidazolyl carboxylic acids and derivatives Isoureas Medium-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Sulfones Thiolanes 2-imidazoline Aliphatic heteropolycyclic compound Azacycle Biotin Carbonyl group Carboximidamide Carboxylic acid Carboxylic acid derivative Fatty acid Fatty acyl Heterocyclic fatty acid Hydrocarbon derivative Imidazolyl carboxylic acid derivative Isourea Medium-chain fatty acid Monocarboxylic acid or derivatives Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Sulfone Thiolane Aliphatic heteropolycyclic compounds biotins sulfone Solid logp -1.06 ALOGPS logs -1.23 ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 3.86 ChemAxon pka_strongest_basic -1.9 ChemAxon iupac 5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-1H-5λ⁶-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid ChemAxon average_mass 276.309 ChemAxon mono_mass 276.077992322 ChemAxon smiles [H][C@]12CS(=O)(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 ChemAxon formula C10H16N2O5S ChemAxon inchi InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 ChemAxon inchikey QPFQYMONYBAUCY-ZKWXMUAHSA-N ChemAxon polar_surface_area 112.57 ChemAxon refractivity 60.44 ChemAxon polarizability 26.24 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 24429 Specdb::CMs 38812 Specdb::CMs 170232 Specdb::NmrOneD 54542 Specdb::NmrOneD 54543 Specdb::NmrOneD 54544 Specdb::NmrOneD 54545 Specdb::NmrOneD 54546 Specdb::NmrOneD 54547 Specdb::NmrOneD 54548 Specdb::NmrOneD 54549 Specdb::NmrOneD 54550 Specdb::NmrOneD 54551 Specdb::NmrOneD 54552 Specdb::NmrOneD 54553 Specdb::NmrOneD 54554 Specdb::NmrOneD 54555 Specdb::NmrOneD 54556 Specdb::NmrOneD 54557 Specdb::NmrOneD 54558 Specdb::NmrOneD 54559 Specdb::NmrOneD 54560 Specdb::NmrOneD 54561 Specdb::MsMs 108114 Specdb::MsMs 108115 Specdb::MsMs 108116 Specdb::MsMs 175254 Specdb::MsMs 175255 Specdb::MsMs 175256 Specdb::MsMs 2803264 Specdb::MsMs 2803265 Specdb::MsMs 2803266 Specdb::MsMs 2879513 Specdb::MsMs 2879514 Specdb::MsMs 2879515 C20387 13628421 21252323 FDB023428 7084 89480