5448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 3 5 8 8 12 6 13 14 6 7 9 10 8 11 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 4.5691 2 3.7601 4.4411 4.2601 4.8479 3.2601 2.9511 5.2786 5.3619 2.8956 3.7601 4.8056 3.8245 -0.9837 -1.2927 -1.5715 1.6899 -0.0327 0.7764 -0.0327 -0.9837 0.3304 1.1231 0.4689 -2.1915 2.1915 1.7547 8 8 8 8 8 1 1 3 5 7 3 5 8 7 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 143 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180632000400000000000000000000000000100000000000000000000000000000000001E04104000000800C1C0040000004000008800215210008000000000000008800000400000000001000000000010000001000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(aminomethyl)isothiazol-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(aminomethyl)-3-isothiazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(aminomethyl)-1,2-thiazol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(aminomethyl)-1,2-thiazol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(aminomethyl)-1,2-thiazol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(aminomethyl)-4-isothiazolin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H6N2OS/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QVBUOPGWPXUAHT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 130.02008399 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H6N2OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 130.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(SNC1=O)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(SNC1=O)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 130.02008399 8 0 0 0 0 0 0 0 1 -1