520682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 3 18 7 19 4 5 6 7 8 9 10 11 12 13 14 15 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 2.5369 6.001 3.403 4.269 2.903 3.903 5.135 4.6675 3.8705 3.4399 2.593 2.366 3.366 4.213 4.4399 4.7365 5.5335 2 6.538 -0.5 0.5 0 0.5 0.866 -0.866 0 0.9749 0.9749 1.176 1.403 0.556 -1.176 -1.403 -0.556 -0.4749 -0.4749 -0.19 0.19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371C0602000400000000000000000000000000000000000000000000000000000000000001A04000800000C00A0C0020200000002040000000000000000000000000000000000000010000000000040000400000000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-3-sulfanyl-butan-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-mercapto-3-methyl-1-butanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-3-sulfanylbutan-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-3-sulfanylbutan-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-3-sulfanyl-butan-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-mercapto-3-methyl-butan-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GBCGIJAYTBMFHI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 120.06088618 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H12OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 120.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CCO)S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CCO)S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 120.06088618 7 0 0 0 0 0 0 0 1 -1