66229565 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 16 8 8 7 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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 8 12 29 12 5 24 25 6 7 13 14 15 10 16 17 9 12 18 11 19 20 21 22 23 26 27 28 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 1 1 1 5 4 6 7 13 3 1 8 1 9 12 18 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 27 28 29 5.135 7.7331 6.8671 2.5369 3.403 4.269 3.403 6.001 6.001 2.5369 5.135 6.8671 3.403 3.8705 4.6675 4.0135 3.615 5.4641 6.2131 6.6116 2.8469 2 2.2269 2 2.5369 4.825 4.5981 5.445 8.27 0.25 -0.25 1.25 -0.25 0.25 -0.25 1.25 -0.25 -1.25 1.75 -1.75 0.25 -0.37 -0.7249 -0.7249 1.1423 1.8326 -0.56 -1.8326 -1.1423 2.2869 2.06 1.2131 0.06 -0.87 -1.2131 -2.06 -2.2869 0.06 3 3 5 8 4 9 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 141 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0723000400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C0048208004002080800009008000000000000100000810000000000102000000040000410002000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-aminobutylsulfanyl)butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-aminobutylthio)butanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-aminobutylsulfanyl)butanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-aminobutylsulfanyl)butanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-azanylbutylsulfanyl)butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-aminobutylthio)butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H17NO2S/c1-3-6(9)5-12-7(4-2)8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KYARLRHYLGVGKU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.09799996 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H17NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CSC(CC)C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CSC(CC)C(=O)O)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 2021.05.07 191.09799996 12 2 0 2 0 0 0 0 1 -1