645576 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 31 32 33 16 8 8 8 7 7 6 6 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 2 3 3 4 5 5 6 7 7 7 8 8 10 10 11 12 12 12 13 14 14 14 15 15 15 16 16 16 19 19 19 9 12 13 17 19 17 9 10 18 8 11 14 9 18 11 16 20 13 21 22 15 25 26 27 17 23 24 28 29 30 31 32 33 1 1 2 1 1 2 1 2 3 1 2 1 2 1 1 1 1 1 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 31 32 33 4.5981 2.866 2.866 2 6.3301 3.732 6.3301 5.4641 5.4641 7.1962 7.1962 4.5981 3.732 6.3301 3.732 8.0622 2.866 4.5981 2 7.7331 4.8101 5.2087 3.9441 4.3426 6.9501 6.3301 5.7101 7.7522 8.5991 8.3722 1.69 1.4631 2.31 0.75 -0.25 -3.25 -1.75 0.75 3.25 2.75 2.25 1.25 1.25 2.25 -0.25 -0.75 3.75 -1.75 0.75 -2.25 2.75 -3.75 2.56 -0.8326 -0.1423 -2.3326 -1.6423 3.75 4.37 3.75 0.2131 0.44 1.2869 -3.2131 -4.06 -4.2869 8 8 8 8 8 8 5 5 7 7 8 10 9 10 8 11 9 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 391 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07330004000000000000000000000000000000000002C0000000000000000018000001E04000000000C0C85DE02B28992081408B807A4F24C00A2D020610A3000983130649808A076E8919184200864A000E8C80F1000000E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-[(3-cyano-4,6-dimethyl-2-pyridyl)sulfanyl]-3-oxo-butanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-3-oxobutanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-3-oxobutanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-3-oxobutanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(3-cyano-4,6-dimethyl-pyridin-2-yl)sulfanyl-3-oxidanylidene-butanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(3-cyano-4,6-dimethyl-2-pyridyl)thio]-3-keto-butyric acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H14N2O3S/c1-8-4-9(2)15-13(11(8)6-14)19-7-10(16)5-12(17)18-3/h4H,5,7H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JPUBULYKYBDHCZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.07251349 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H14N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=NC(=C1C#N)SCC(=O)CC(=O)OC)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=NC(=C1C#N)SCC(=O)CC(=O)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.07251349 19 0 0 0 0 0 0 0 1 -1