9578093 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 16 16 16 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 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 2 3 3 6 6 8 8 9 10 10 11 12 13 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 28 28 28 29 29 29 30 30 30 31 31 31 32 34 34 34 35 35 35 38 38 38 39 39 39 4 5 19 23 7 24 28 29 34 13 33 14 36 33 16 37 36 37 22 27 33 35 70 32 36 38 74 37 39 78 20 21 22 40 41 42 43 44 45 46 47 48 49 25 26 27 50 51 52 53 54 55 56 57 58 59 30 31 32 60 61 62 63 64 65 66 67 68 69 71 72 73 75 76 77 79 80 81 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 7 24 28 -1 3 1 13 -1 6 22 19 46 1 1 14 -1 8 27 24 56 1 1 16 -1 10 32 29 66 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 6.5991 6.5991 1.403 6.0991 7.0991 3.135 6.5991 3.135 2.269 4.8671 2.269 5.7331 4.001 4.001 1.403 4.001 1.403 6.5991 5.7331 5.2331 6.2331 4.8671 7.4651 5.7331 5.2331 6.2331 4.8671 7.4651 2.269 1.769 2.769 3.135 2.269 0.5369 0.5369 2.269 5.7331 0.5369 7.4651 5.77 4.9231 4.6962 5.6962 6.5431 6.77 4.8671 7.7751 8.0021 7.1551 5.77 4.9231 4.6962 5.6962 6.5431 6.77 4.8671 7.1551 8.0021 7.7751 2.3059 1.459 1.232 2.232 3.079 3.3059 3.135 0.8469 0 0.2269 1.403 0.8469 0 0.2269 1.403 0.8469 0 0.2269 6.5991 7.1551 8.0021 7.7751 1.903 6.8429 10.7458 2.769 1.0369 0.903 7.8429 5.8429 2.403 11.7458 7.3429 10.2458 1.403 6.3429 0.903 11.2458 5.8429 11.7458 1.403 2.269 0.5369 0.903 2.403 6.3429 7.2089 5.4768 5.8429 6.3429 11.2458 12.1118 10.3798 11.7458 1.403 11.2458 1.403 6.3429 11.2458 6.3429 11.2458 2.579 2.8059 1.959 0.2269 0 0.8469 0.283 1.866 2.713 2.9399 7.5189 7.7458 6.8989 5.1668 4.9399 5.7868 5.2229 5.8059 6.0329 6.8798 12.4218 12.6488 11.8018 10.0698 9.8429 10.6898 12.3658 11.7828 11.5558 10.7089 0.283 1.9399 1.713 0.866 5.2229 6.8798 6.6529 5.8059 12.3658 10.7089 10.9358 11.7828 3 2 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 744 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BBC00600000000000000000000000000000000000000000000000000000000000001E04140000000C00C14004820802D0000A2800102118704000000000100000802800010000000000000000000002000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate;[(E)-(2-methyl-2-methylsulfinyl-propylidene)amino] N-methylcarbamate;[(E)-(2-methyl-2-methylsulfonyl-propylidene)amino] N-methylcarbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methylcarbamic acid [(E)-(2-methyl-2-methylsulfinylpropylidene)amino] ester;N-methylcarbamic acid [(E)-(2-methyl-2-methylsulfonylpropylidene)amino] ester;N-methylcarbamic acid [(E)-[2-methyl-2-(methylthio)propylidene]amino] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(<I>E</I>)-(2-methyl-2-methylsulfanylpropylidene)amino] <I>N</I>-methylcarbamate;[(<I>E</I>)-(2-methyl-2-methylsulfinylpropylidene)amino] <I>N</I>-methylcarbamate;[(<I>E</I>)-(2-methyl-2-methylsulfonylpropylidene)amino] <I>N</I>-methylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;[(E)-(2-methyl-2-methylsulfinylpropylidene)amino] N-methylcarbamate;[(E)-(2-methyl-2-methylsulfonylpropylidene)amino] N-methylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate;[(E)-(2-methyl-2-methylsulfinyl-propylidene)amino] N-methylcarbamate;[(E)-(2-methyl-2-methylsulfonyl-propylidene)amino] N-methylcarbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methylcarbamic acid [(E)-(2-mesyl-2-methyl-propylidene)amino] ester;N-methylcarbamic acid [(E)-(2-methyl-2-methylsulfinyl-propylidene)amino] ester;N-methylcarbamic acid [(E)-[2-methyl-2-(methylthio)propylidene]amino] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H14N2O4S.C7H14N2O3S.C7H14N2O2S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3;1-7(2,13(4)11)5-9-12-6(10)8-3;1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10);5H,1-4H3,(H,8,10);5H,1-4H3,(H,8,10)/b3*9-5+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GOSPFHCZMZIDRU-BRBNCDOLSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 618.21754046 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H42N6O9S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 618.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C=NOC(=O)NC)SC.CC(C)(C=NOC(=O)NC)S(=O)C.CC(C)(C=NOC(=O)NC)S(=O)(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(/C=N/OC(=O)NC)SC.CC(C)(/C=N/OC(=O)NC)S(=O)C.CC(C)(/C=N/OC(=O)NC)S(=O)(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 256 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 618.21754046 39 1 0 1 3 3 0 0 3 8