2724354 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 7 13 8 14 9 15 10 16 9 10 8 9 11 10 12 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 7 1 9 8 11 2 1 8 2 7 10 12 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 4.269 5.135 2.5369 6.8671 3.403 6.001 4.269 5.135 3.403 6.001 4.8059 5.672 3.732 5.672 2 7.404 -1.25 1.25 -0.25 0.25 1.25 -1.25 -0.25 0.25 0.25 -0.25 -0.56 0.56 -1.56 1.56 0.06 -0.06 5 6 7 8 1 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 139 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180603800600000000000000000000000000000000000000000000000000000000000001A0400080000080084C0008008000002040800009008000000000000000000010000000000100000000040000400000000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2,3-bis(sulfanyl)butanedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2,3-dimercaptobutanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>R</I>)-2,3-bis(sulfanyl)butanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2,3-bis(sulfanyl)butanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2,3-bis(sulfanyl)butanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2,3-dimercaptosuccinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/t1-,2+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ACTRVOBWPAIOHC-XIXRPRMCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 181.97075102 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H6O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(=O)O)S)(C(=O)O)S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [C@@H]([C@@H](C(=O)O)S)(C(=O)O)S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 181.97075102 10 2 2 0 0 0 0 0 1 -1