54452434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 16 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 7 24 6 8 5 21 6 7 14 15 16 17 18 9 10 11 19 12 20 13 22 13 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 5 4 6 7 14 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 2.866 4.5981 2.866 2.866 3.732 3.732 4.5981 2.866 2 3.732 2 3.732 2.866 3.732 3.9441 4.3426 4.8101 5.2087 1.4631 4.269 2.866 1.4631 4.269 5.135 -3.655 3.345 0.345 2.345 1.845 0.845 2.345 -0.655 -1.155 -1.155 -2.155 -2.155 -2.655 2.465 0.2624 0.9527 1.7624 2.4527 -0.845 -0.845 2.965 -2.465 -2.465 3.655 3 8 8 8 8 8 8 5 8 8 9 10 11 12 4 9 10 11 12 13 13 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703000440000000000000000000000000000000000300000000000000000010000001A06000800000816A4D022B00680000604800020420000020800202500088800060A880D362285331A823820A4C0110BA8078040000000200000000000000040000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-chlorophenoxy)-3-sulfanyl-propan-2-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-chlorophenoxy)-3-mercapto-2-propanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-chlorophenoxy)-3-sulfanylpropan-2-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-chlorophenoxy)-3-sulfanylpropan-2-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-chloranylphenoxy)-3-sulfanyl-propan-2-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-chlorophenoxy)-3-mercapto-propan-2-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H11ClO2S/c10-7-1-3-9(4-2-7)12-5-8(11)6-13/h1-4,8,11,13H,5-6H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WVWIWCIUPSDEMI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.0168285 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H11ClO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.70 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1OCC(CS)O)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1OCC(CS)O)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 30.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.0168285 13 1 0 1 0 0 0 0 1 -1