8765 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 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 4 5 10 24 25 11 26 27 6 8 7 9 12 16 13 17 14 18 15 19 12 14 13 15 20 21 22 23 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 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 26 27 2.866 2.866 6.3301 2.866 3.732 3.732 3.732 2 4.5981 2.866 5.4641 3.732 4.5981 2 5.4641 4.269 3.1951 1.4631 4.5981 4.269 4.5981 1.4631 6.001 2.3291 3.403 6.3301 6.8671 0.845 -3.155 2.845 -0.155 1.345 -0.655 2.345 -0.655 0.845 -2.155 2.345 -1.655 2.845 -1.655 1.345 -0.345 2.655 -0.345 0.225 -1.965 3.465 -1.965 1.035 -3.465 -3.465 3.465 2.535 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 7 8 9 10 10 11 11 6 8 7 9 12 13 14 15 12 14 13 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 162 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 00000371C0730000400000000000000000000000000000000000306000000000000000014000001C0410000000080881500030C180400008800024424000820000200A10088818006488082022A0919180200060900028C8071000000000040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-aminophenyl)sulfanylaniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4-aminophenyl)thio]aniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-aminophenyl)sulfanylaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-aminophenyl)sulfanylaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-aminophenyl)sulfanylaniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(4-aminophenyl)thio]phenyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ICNFHJVPAJKPHW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.07211956 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H12N2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1N)SC2=CC=C(C=C2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1N)SC2=CC=C(C=C2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.07211956 15 0 0 0 0 0 0 0 1 -1