2406 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 17 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 16 17 18 19 14 15 16 17 8 9 10 24 11 25 10 12 11 13 14 15 16 20 17 21 18 19 18 19 22 23 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 2 1 1 1 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 2.5369 7.7331 6.001 6.001 4.269 2.5369 6.001 4.269 5.135 3.403 6.001 5.135 5.135 3.403 6.8671 5.135 6.001 4.269 6.8671 5.672 4.5981 4.269 7.404 2 6.538 -3 0 -3 3 0 -1 -1 -1 0.5 -1.5 0 -1.5 1.5 -2.5 0.5 -2.5 2 -3 1.5 -1.19 1.81 -3.62 1.81 -1.31 -1.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 13 14 15 16 17 10 12 11 13 14 15 16 17 18 19 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 282 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180703000470000000000000000000000000000000000306000000000000000014000001A0600080000080680D020300780000208800020420000020000202D5000881A040B88082622A3131280700024C0112898078040000000200000108028000040000021005000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dichloro-6-(3,5-dichloro-2-hydroxy-phenyl)sulfanyl-phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)thio]phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfanylphenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfanylphenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,5-bis(chloranyl)-2-oxidanyl-phenyl]sulfanyl-4,6-bis(chloranyl)phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dichloro-6-[(3,5-dichloro-2-hydroxy-phenyl)thio]phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JFIOVJDNOJYLKP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 355.881311 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H6Cl4O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 356.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.884261 19 0 0 0 0 0 0 0 1 1