6321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 8 8 8 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 7 7 7 8 8 9 9 4 5 6 8 7 15 9 17 16 8 9 10 11 12 13 14 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 7 2 8 9 10 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 3.403 5.135 6.8671 2.5369 2.903 3.903 5.135 4.269 6.001 5.672 4.6675 3.8705 6.3996 5.6025 5.672 2 7.404 0.222 -0.778 0.222 -0.278 1.088 -0.644 0.222 0.722 0.722 -0.088 1.1969 1.1969 1.1969 1.1969 -1.088 0.032 0.532 3 7 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 156 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371C04030006000000000000000000000000000000000000000000000000000000000000018040008000008008440008000000000860000000000704000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(sulfanyl)propane-1-sulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dimercapto-1-propanesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(sulfanyl)propane-1-sulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(sulfanyl)propane-1-sulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(sulfanyl)propane-1-sulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dimercaptopropane-1-sulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JLVSRWOIZZXQAD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 187.96355763 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H8O3S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 188.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(CS(=O)(=O)O)S)S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(CS(=O)(=O)O)S)S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 64.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 187.96355763 9 1 0 1 0 0 0 0 1 -1