11080 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 6 6 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 13 5 13 4 5 7 6 8 9 10 14 11 15 12 16 10 17 18 12 19 20 2 1 2 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 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 2 3.732 4.5981 4.5981 3.732 3.732 5.492 5.492 2.866 2.866 6.3981 6.3981 2.866 3.732 5.4848 5.4848 2.3291 2.3291 6.9338 6.9338 -2.0173 -1.0173 0.4827 1.4827 -0.0173 1.9827 -0.052 2.0173 0.4827 1.4827 0.4619 1.5035 -1.5173 2.6027 -0.672 2.6373 0.1727 1.7927 0.1498 1.8156 8 8 8 8 8 8 8 8 8 8 8 3 3 3 4 4 5 6 7 8 9 11 4 5 7 6 8 9 10 11 12 10 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 220 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 0000037180720000400000000000000000000000000000000000306000000000000000C15000001C04000000000C0881180030C0C2000000A4022442440082000020020008880000648808202280919180200060800008C8071080800E80000040001200000000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-isothiocyanatonaphthalene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-isothiocyanatonaphthalene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-isothiocyanatonaphthalene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-isothiocyanatonaphthalene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-isothiocyanatonaphthalene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-isothiocyanatonaphthalene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JBDOSUUXMYMWQH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 185.02992040 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H7NS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 185.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C=CC=C2N=C=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C=CC=C2N=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 2021.10.14 185.02992040 13 0 0 0 0 0 0 0 1 -1