4474226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 5 8 9 18 6 16 7 17 19 7 8 10 9 11 12 13 14 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 3 7 8 10 3 1 7 4 6 9 11 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 3.403 7.7331 5.135 6.001 2.5369 5.135 6.001 4.269 6.8671 5.672 6.538 4.6675 3.8705 6.4685 7.2656 4.5981 6.538 8.27 2 -0.25 0.25 -1.25 1.25 0.25 -0.25 0.25 0.25 -0.25 -0.56 0.56 0.7249 0.7249 -0.7249 -0.7249 -1.56 1.56 -0.06 -0.06 3 3 6 7 3 4 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 70.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0603000600000000000000000000000000000000000000000000000000000000000001A04000800000814A4C0028000000002860000000000000000000000000000000000000110000000000040000000000100000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 1-hydroxysulfanyl-4-sulfanyl-butane-2,3-diol IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2,3-dihydroxy-4-mercapto-1-butanesulfenic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 1-hydroxysulfanyl-4-sulfanylbutane-2,3-diol IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 1-oxidanylsulfanyl-4-sulfanyl-butane-2,3-diol IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 1-mercapto-4-sulfeno-butane-2,3-diol InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C4H10O3S2/c5-3(1-8)4(6)2-9-7/h3-8H,1-2H2 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 MFLGZMZEMVZQCC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 170.007136 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C4H10O3S2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 170.2504 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C(C(C(CSO)O)O)S SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C(C(C(CSO)O)O)S Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 87 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 170.007136 9 2 0 2 0 0 0 0 1 1