7673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 7 6 6 6 6 6 6 6 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 3 9 4 5 6 10 7 11 8 12 8 13 14 2 1 2 2 1 1 1 2 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 4.5981 2.866 2.866 2 3.732 2 3.732 2.866 3.732 1.4631 4.269 1.4631 4.269 2.866 2 1 -0 -0.5 -0.5 -1.5 -1.5 -2 1.5 -0.19 -0.19 -1.81 -1.81 -2.62 8 8 8 8 8 8 3 3 4 5 6 7 4 5 6 7 8 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180620000400000000000000000000000000000000000300000000000000000010000001C0400000000080881100030C082000000A4002442440082000020020008880000648808202280919180200060800008C8071000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isothiocyanatobenzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isothiocyanatobenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isothiocyanatobenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isothiocyanatobenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isothiocyanatobenzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isothiocyanatobenzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QKFJKGMPGYROCL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 135.01427034 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H5NS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 135.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N=C=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N=C=S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 135.01427034 9 0 0 0 0 0 0 0 1 1