439196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 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 5 5 6 6 7 7 8 8 7 18 8 17 5 15 6 16 6 7 9 8 10 11 12 13 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 3 7 6 9 2 1 6 4 8 5 10 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.5369 6.8671 4.269 5.135 4.269 5.135 3.403 6.001 4.8059 5.672 3.8015 3.0044 5.6025 6.3996 3.732 5.672 7.404 2 -0.25 0.25 -1.25 1.25 -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 5 5 5 6 3 4 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 52 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0603000600000000000000000000000000000000000000000000000000000000000001A04000800000814A4C0028000000002040000000000000000000000000000000000000110000000000040000000000100000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (2R,3R)-1,4-dimercaptobutane-2,3-diol IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (2R,3R)-1,4-dimercaptobutane-2,3-diol InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 VHJLVAABSRFDPM-IMJSIDKUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -0.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 154.012222 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C4H10O2S2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 154.251 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C(C(C(CS)O)O)S SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C([C@@H]([C@H](CS)O)O)S Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 42.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 154.012222 8 2 2 0 0 0 0 0 1 1