5971 1 2 3 4 5 6 7 8 9 10 11 16 7 6 6 6 6 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 3 6 4 7 8 5 9 10 11 2 1 2 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 2 3.732 4.5981 5.4641 6.3301 2.866 4.9966 4.1996 5.4641 6.8671 6.3301 0.5 -0.5 0 -0.5 -0 0 0.4749 0.4749 -1.12 -0.31 0.62 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.5 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180620000400000000000000000000000000000000000000000000000000000000000001C04000000000800C10004000002000000A400204204008000000000000800000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-isothiocyanatoprop-1-ene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-isothiocyanato-1-propene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-isothiocyanatoprop-1-ene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-isothiocyanatoprop-1-ene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-isothiocyanatoprop-1-ene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-isothiocyanatoprop-1-ene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZOJBYZNEUISWFT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 99.01427034 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H5NS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 99.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCN=C=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=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 99.01427034 6 0 0 0 0 0 0 0 1 -1