61499775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 7 8 11 24 11 5 9 19 6 7 12 8 13 14 15 16 17 18 10 11 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 5 4 6 7 12 3 1 9 4 10 11 20 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 3.309 4.5411 2.809 2.809 2.809 2 3.618 2.309 3.675 4.5411 3.675 3.3614 1.69 1.4336 4.1844 3.928 1.7026 2.3738 2.2721 3.1381 4.2311 5.078 4.8511 4.5411 -2.5794 1.9594 1.9594 -0.0406 -1.0406 -1.6284 -1.6284 -2.5794 0.4594 -0.0406 1.4594 -0.7591 -1.0914 -1.8805 -1.8805 -1.0914 -2.7083 -3.196 0.2694 0.7694 -0.5775 -0.3506 0.4964 2.5794 3 3 5 9 4 10 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 151 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623000400000000000000000000000000120000000000000000000000000000000001E04100800000828C5C004820802C00208080000900800000000000010000081880000020000200020044000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(tetrahydrothiophen-3-ylamino)propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-thiolanylamino)propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(thiolan-3-ylamino)propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(thiolan-3-ylamino)propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(thiolan-3-ylamino)propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(tetrahydrothiophen-3-ylamino)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H13NO2S/c1-5(7(9)10)8-6-2-3-11-4-6/h5-6,8H,2-4H2,1H3,(H,9,10) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MNCVCBBZMUTQRV-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 2021.05.07 175.06669983 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H13NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 175.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)O)NC1CCSC1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)O)NC1CCSC1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 175.06669983 11 2 0 2 0 0 0 0 1 -1