5447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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 4 5 5 5 6 6 7 7 4 5 6 16 7 17 6 8 9 7 10 11 12 13 14 15 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 5.135 7.7331 2.5369 6.001 4.269 6.8671 3.403 6.3996 5.6025 4.6675 3.8705 6.4685 7.2656 3.0044 3.8015 8.27 2 -0.25 0.25 0.25 0.25 0.25 -0.25 -0.25 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 -0.06 -0.06 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 28.9 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603000400000000000000000000000000000000000000000000000000000000000001A04000800000000A4C0028000000002080000000000000000000000100000000000000010000000000000000000002000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-hydroxyethylsulfanyl)ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-hydroxyethylthio)ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-hydroxyethylsulfanyl)ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-hydroxyethylsulfanyl)ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-hydroxyethylsulfanyl)ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-hydroxyethylthio)ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YODZTKMDCQEPHD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 122.04015073 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H10O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 122.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CSCCO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CSCCO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 122.04015073 7 0 0 0 0 0 0 0 1 -1