16741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 5 11 4 5 12 13 6 7 14 15 8 16 9 17 10 18 10 19 20 2 1 2 1 1 1 1 2 1 1 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 15 16 17 18 19 20 5.4641 3.732 2.866 2.866 3.732 3.732 2 3.732 2 2.866 4.5981 2.654 2.2554 3.9441 4.3426 4.269 1.4631 4.269 1.4631 2.866 2.75 1.75 0.25 -0.75 0.75 -1.25 -1.25 -2.25 -2.25 -2.75 2.25 0.8326 0.1423 0.1674 0.8577 -0.94 -0.94 -2.56 -2.56 -3.37 8 8 8 8 8 8 4 4 6 7 8 9 6 7 8 9 10 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 144 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0720000400000000000000000000000000000000000300000000000000000010000001C04000000000C00C11804300082000000A402204204000200002000000888000000880820228091118020002080000888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-isothiocyanatoethylbenzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-isothiocyanatoethylbenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-isothiocyanatoethylbenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-isothiocyanatoethylbenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-isothiocyanatoethylbenzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-isothiocyanatoethylbenzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IZJDOKYDEWTZSO-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 163.04557046 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H9NS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 163.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCN=C=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCN=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 2021.10.14 163.04557046 11 0 0 0 0 0 0 0 1 -1