3080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 8 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 4 12 5 13 6 14 5 6 7 8 9 10 11 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 5 6 7 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 4.269 6.001 2.5369 4.269 5.135 3.403 4.8059 5.5335 4.7365 3.8015 3.0044 3.732 6.538 2 -0.595 0.405 0.405 0.405 0.905 0.905 0.095 1.38 1.38 1.38 1.38 -0.905 0.715 0.715 3 4 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 32 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0402000600000000000000000000000000000000000000000000000000000000000001A04000800000800A4C0028000000002040000000000000000000000000000000000000010000000000040000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(sulfanyl)propan-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dimercapto-1-propanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(sulfanyl)propan-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(sulfanyl)propan-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(sulfanyl)propan-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dimercaptopropan-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WQABCVAJNWAXTE-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 2021.10.14 124.00165722 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H8OS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 124.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(CS)S)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(CS)S)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 22.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 124.00165722 6 1 0 1 0 0 0 0 1 -1