11168 1 2 3 4 5 6 7 16 7 6 6 1 1 1 1 1 2 3 3 3 3 4 4 5 6 7 1 1 3 1 1 1 1 5 255 1 2 3 4 5 6 7 2.866 4.5981 2 3.732 2.31 1.4631 1.69 -0.5 0.5 -0 0 0.5369 0.31 -0.5369 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41.2 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 00000371004200004000000000000000000000000000000000000000000000000000000000000014040000000000000000008200000000081000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl thiocyanate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 thiocyanic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl thiocyanate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl thiocyanate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl thiocyanate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 thiocyanic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C2H3NS/c1-4-2-3/h1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VYHVQEYOFIYNJP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 72.99862027 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C2H3NS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 73.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSC#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSC#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 72.99862027 4 0 0 0 0 0 0 0 1 -1