20146087 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 15 15 16 16 16 11 13 14 15 14 5 12 14 6 7 17 8 18 19 9 20 21 10 22 23 10 24 25 26 27 13 15 28 16 29 30 31 32 33 34 35 36 37 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 1 13 15 28 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 4.0981 3.732 4.5981 2.866 2.866 2 3.732 2 3.732 2.866 4.5981 2 5.0981 3.732 4.5981 2 3.403 1.788 1.3894 4.3426 3.9441 1.3894 1.788 3.9441 4.3426 2.4675 3.2646 3.9992 1.3894 1.788 5.6807 5.2057 4.8101 5.2087 2.62 2 1.38 3.433 1.067 -0.433 -0.433 -1.433 -1.933 -1.933 -2.933 -2.933 -3.433 2.567 0.067 3.433 0.067 1.567 1.067 -1.123 -1.3504 -2.0407 -2.0407 -1.3504 -2.8253 -3.5156 -3.5156 -2.8253 -3.908 -3.908 2.4065 0.1746 -0.5156 3.221 4.0436 0.9844 1.6746 1.067 1.687 1.067 3 11 15 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 241 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0722000600000000000000000001200000000000000300000000000000000000000001E04000000000828C540048200030000080800000010000000004000100000000800000000022080000400000006008000011000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-(thiiran-2-ylmethyl) N-cyclohexyl-N-ethyl-carbamothioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-N-ethylcarbamothioic acid S-(2-thiiranylmethyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>S</I>-(thiiran-2-ylmethyl) <I>N</I>-cyclohexyl-<I>N</I>-ethylcarbamothioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-(thiiran-2-ylmethyl) N-cyclohexyl-N-ethylcarbamothioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-(thiiran-2-ylmethyl) N-cyclohexyl-N-ethyl-carbamothioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-N-ethyl-thiocarbamic acid S-(thiiran-2-ylmethyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H21NOS2/c1-2-13(10-6-4-3-5-7-10)12(14)16-9-11-8-15-11/h10-11H,2-9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PGYUHGMQDGIHFJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.10645664 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H21NOS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C1CCCCC1)C(=O)SCC2CS2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C1CCCCC1)C(=O)SCC2CS2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.10645664 16 1 0 1 0 0 0 0 1 -1