39800 1 2 3 4 5 6 7 8 9 10 11 12 16 8 7 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 3 7 4 4 5 6 8 9 10 7 11 12 1 1 2 1 1 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 4.5691 2 3.7601 2.9511 3.7601 3.2601 4.2601 3.1401 3.7601 4.3801 2.8956 4.6245 0.3184 0.0093 -0.2694 0.3184 -1.2694 1.2694 1.2694 -1.2694 -1.8894 -1.2694 1.771 1.771 8 8 8 8 8 1 1 3 4 6 3 7 4 6 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 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 0 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 0000037180622000400000000000000000000000000100000000000000000000000000000000001E0400400000080085C0048200020000008800215210008000000000000800000800400000000000000000000002000000800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylisothiazol-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-isothiazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1,2-thiazol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1,2-thiazol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1,2-thiazol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-4-isothiazolin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BEGLCMHJXHIJLR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 115.00918496 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H5NOS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 115.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=O)C=CS1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=O)C=CS1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 115.00918496 7 0 0 0 0 0 0 0 1 -1