5350 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 3 7 9 10 8 10 6 7 11 12 8 13 14 15 16 17 18 19 20 21 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 7 9 -1 3 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 2.866 8.9282 2.866 7.1962 4.5981 5.4641 3.732 6.3301 2 8.0622 4.1996 4.9966 5.8626 5.0656 4.1306 3.3335 5.9316 6.7287 2.31 1.4631 1.69 0.25 -0.25 -0.75 0.75 0.25 0.75 0.75 0.25 0.75 0.25 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 1.2869 1.06 0.2131 3 1 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 152 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0622000600000000000000000000000000000000000000000000000000000000000001C04000000000800C5400482000200000A2400000004404000000000100000000000000000002080000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-isothiocyanato-4-methylsulfinyl-butane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-isothiocyanato-4-methylsulfinylbutane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-isothiocyanato-4-methylsulfinylbutane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-isothiocyanato-4-methylsulfinylbutane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-isothiocyanato-4-methylsulfinyl-butane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-isothiocyanato-4-methylsulfinyl-butane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SUVMJBTUFCVSAD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.02820632 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H11NOS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CS(=O)CCCCN=C=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CS(=O)CCCCN=C=S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.02820632 10 1 0 1 0 0 0 0 1 -1