66218142 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 7 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 7 7 8 8 8 9 9 9 10 10 10 5 7 11 26 11 6 24 25 8 11 12 7 9 13 14 15 10 16 17 18 19 20 21 22 23 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 8 11 12 3 1 6 4 7 9 13 3 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 5.135 7.7331 6.8671 2.5369 6.001 3.403 4.269 6.001 3.403 5.135 6.8671 5.4641 3.403 3.8705 4.6675 6.2131 6.6116 4.023 3.403 2.783 4.825 4.5981 5.445 2 2.5369 8.27 0.5 0 1.5 -0 0 0.5 -0 -1 1.5 -1.5 0.5 -0.31 -0.12 -0.4749 -0.4749 -1.5826 -0.8923 1.5 2.12 1.5 -0.9631 -1.81 -2.0369 0.31 -0.62 0.31 3 3 5 6 8 4 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 130 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623000400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C0048208004002080800009008000000000000100000810000000000102000000040000410002000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-aminopropylsulfanyl)butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-aminopropylthio)butanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-aminopropylsulfanyl)butanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-aminopropylsulfanyl)butanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-azanylpropylsulfanyl)butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-aminopropylthio)butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H15NO2S/c1-3-6(7(9)10)11-4-5(2)8/h5-6H,3-4,8H2,1-2H3,(H,9,10) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BWKJHJCDIUMRKZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 177.08234989 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H15NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 177.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C(=O)O)SCC(C)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C(=O)O)SCC(C)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 88.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 177.08234989 11 2 0 2 0 0 0 0 1 -1