87206 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 8 8 8 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 3 4 5 6 8 16 15 7 9 10 8 11 12 13 14 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 3.403 6.8671 2.5369 2.903 3.903 4.269 5.135 6.001 4.6675 3.8705 4.7365 5.5335 6.3996 5.6025 2 7.404 0 -0 -0.5 0.866 -0.866 0.5 0 0.5 0.9749 0.9749 -0.4749 -0.4749 0.9749 0.9749 -0.19 0.31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 131 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C04030006000000000000000000000000000000000000000000000000000000000000018040008000008008440008000000000860000000000704000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-sulfanylpropane-1-sulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-mercapto-1-propanesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-sulfanylpropane-1-sulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-sulfanylpropane-1-sulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-sulfanylpropane-1-sulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-mercaptopropane-1-sulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H8O3S2/c4-8(5,6)3-1-2-7/h7H,1-3H2,(H,4,5,6) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OBDVFOBWBHMJDG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 155.99148646 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H8O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 156.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CS)CS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CS)CS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 155.99148646 8 0 0 0 0 0 0 0 1 -1