10484 1 2 3 4 5 6 7 8 16 8 6 6 1 1 1 1 1 1 2 3 3 3 3 4 8 4 4 5 6 7 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 3.732 2.866 2 2.866 2.31 1.4631 1.69 4.269 0.75 -0.75 0.75 0.25 1.2869 1.06 0.2131 0.44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 33 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180402000400000000000000000000000000000000000000000000000000000000000001A0400000000000080C0000200000000040800001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethanethioic S-acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethanethioic S-acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethanethioic S-acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethanethioic S-acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethanethioic S-acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 thioacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DUYAAUVXQSMXQP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 75.99828592 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C2H4OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 76.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 75.99828592 4 0 0 0 0 0 0 0 1 -1