71310938 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 16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 13 13 13 1 1 1 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 13 13 13 2 7 11 5 12 12 10 12 13 24 8 9 10 14 15 16 17 18 19 20 21 22 23 25 26 27 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 7 11 -1 3 1 5 -1 3 10 7 20 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 8.5991 8.5991 5.135 4.269 6.001 3.403 7.7331 7.2331 8.2331 6.8671 9.4651 4.269 2.5369 7.77 6.9231 6.6962 7.6962 8.5431 8.77 6.8671 9.1551 10.0021 9.7751 3.403 2 2.2269 2.8469 0.31 1.31 -0.69 0.81 -0.19 -0.69 -0.19 0.676 -1.056 -0.69 -0.19 -0.19 -0.19 0.986 1.213 0.366 -1.366 -1.593 -0.746 -1.31 -0.7269 -0.5 0.3469 -1.31 0.12 -0.7269 0.3469 3 1 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 238 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0633000400000000000000000000000000000000000000000000000000000000000001E04140000000C00C14004820802D0000A2800102118404000000000100000802800010000000000000000000002000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(E)-(2-methyl-2-methylsulfinyl-propylidene)amino] N-(113C)methylcarbamate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(113C)methylcarbamic acid [(E)-(2-methyl-2-methylsulfinylpropylidene)amino] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(<I>E</I>)-(2-methyl-2-methylsulfinylpropylidene)amino] <I>N</I>-(1<SUP>13</SUP>C)methylcarbamate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(E)-(2-methyl-2-methylsulfinylpropylidene)amino] N-(113C)methylcarbamate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(E)-(2-methyl-2-methylsulfinyl-propylidene)amino] N-(113C)methylcarbamate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(113C)methylcarbamic acid [(E)-(2-methyl-2-methylsulfinyl-propylidene)amino] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H14N2O3S/c1-7(2,13(4)11)5-9-12-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/i3+1,6+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BXPMAGSOWXBZHS-KQRRKEJTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.07922316 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H14N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C=NOC(=O)NC)S(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(/C=N/O[13C](=O)N[13CH3])S(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 87 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.07922316 13 1 0 1 1 1 0 2 1 -1