66232789 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 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 8 12 29 12 6 27 28 6 7 13 14 10 15 16 17 9 11 18 12 19 20 21 22 23 24 25 26 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 6 4 5 10 15 3 1 8 1 9 11 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 6.001 9.4651 8.5991 2.5369 4.269 3.403 5.135 6.8671 7.7331 3.403 6.8671 8.5991 4.6675 3.8705 3.403 4.7365 5.5335 6.3301 8.1316 7.3346 2.783 3.403 4.023 6.2471 6.8671 7.4871 2 2.5369 10.0021 0.44 0.44 -1.06 0.44 0.44 -0.06 -0.06 -0.06 0.44 -1.06 -1.06 -0.06 0.9149 0.9149 0.56 -0.5349 -0.5349 -0.37 0.9149 0.9149 -1.06 -1.68 -1.06 -1.06 -1.68 -1.06 0.13 1.06 0.13 3 3 6 8 4 11 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 3-(3-aminobutylsulfanyl)butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-aminobutylthio)butanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-aminobutylsulfanyl)butanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-aminobutylsulfanyl)butanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-azanylbutylsulfanyl)butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-aminobutylthio)butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H17NO2S/c1-6(9)3-4-12-7(2)5-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DMQIGXKYDZACON-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.6 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 CC(CCSC(C)CC(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CCSC(C)CC(=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