6603945 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 16 8 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 2 2 3 4 5 6 6 6 8 8 8 9 9 10 10 10 11 11 11 13 14 14 14 7 8 12 26 12 13 7 9 13 22 9 10 11 12 15 16 17 18 19 20 21 14 23 24 25 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 6 12 8 15 2 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 2.866 5.4641 3.732 6.3301 2 5.4641 2.866 3.732 4.5981 3.232 4.232 4.5981 6.3301 7.1962 4.5981 3.769 2.922 2.6951 3.6951 4.542 4.769 5.4641 6.8862 7.7331 7.5062 5.4641 -0.81 1.69 1.69 1.19 -2.31 -0.31 -1.81 -0.31 0.19 0.556 -1.176 1.19 0.19 -0.31 -0.43 0.866 1.093 0.246 -1.486 -1.713 -0.866 -0.93 -0.8469 -0.62 0.2269 2.31 6 9 6 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 254 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 2 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 00000371C0633800400000000000000000000000000000000000000000000000000000000000001E04144800000C28C1C004020802C002000900019018000000000000000000818800000200100000200440000416009000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-acetamido-3-methyl-3-nitrososulfanyl-butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-acetamido-3-methyl-3-(nitrosothio)butanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-acetamido-3-methyl-3-nitrososulfanyl-butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-acetamido-3-methyl-3-(nitrosothio)butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZIIQCSMRQKCOCT-YFKPBYRVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.05177804 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H12N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC(C(=O)O)C(C)(C)SN=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)N[C@@H](C(=O)O)C(C)(C)SN=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.05177804 14 1 1 0 0 0 0 0 1 -1