16248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 9 9 11 11 11 12 12 12 13 13 13 15 15 15 7 13 10 14 14 14 15 27 7 8 11 7 9 12 10 16 10 17 18 19 20 21 22 23 24 25 26 28 29 30 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 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 18 19 20 21 22 23 24 25 26 27 28 29 30 3.732 3.732 2 2.866 4.5981 2.866 3.732 4.5981 2.866 3.732 5.4641 2 4.5981 2.866 2 5.135 2.3291 5.7741 6.001 5.1541 2.31 1.4631 1.69 4.9081 5.135 4.2881 3.403 1.69 1.4631 2.31 2.75 -1.25 -1.25 -2.75 1.25 1.25 1.75 0.25 0.25 -0.25 1.75 1.75 3.25 -1.75 -3.25 -0.06 -0.06 1.2131 2.06 2.2869 2.2869 2.06 1.2131 2.7131 3.56 3.7869 -3.06 -2.7131 -3.56 -3.7869 8 8 8 8 8 8 5 5 6 6 8 9 7 8 7 9 10 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 211 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000400000000000000000000000000000000000300000000000000000010000001E04100000000C0480D804B20F82C004088802204218000208002028100088900E08890C2622A4311A88322024C21108A80780C0500E00800300000400000100060000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,5-dimethyl-4-methylsulfanyl-phenyl) N-methylcarbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methylcarbamic acid [3,5-dimethyl-4-(methylthio)phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,5-dimethyl-4-methylsulfanylphenyl) <I>N</I>-methylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,5-dimethyl-4-methylsulfanyl-phenyl) N-methylcarbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methylcarbamic acid [3,5-dimethyl-4-(methylthio)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YFBPRJGDJKVWAH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 225.08234989 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H15NO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 225.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1SC)C)OC(=O)NC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1SC)C)OC(=O)NC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 225.08234989 15 0 0 0 0 0 0 0 1 -1