cumene;methane;methyl-methylidene-oxo-(3-propan-2-ylpyrrolidin-1-yl)-λ6-sulfane;1-methyl-5-propan-2-ylimidazole;1-methyl-2-propan-2-ylpiperidine;1-methyl-3-propan-2-ylpiperidine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-2-propan-2-ylpyrrole);1-methyl-2-propan-2-ylpyrrolidine;1-methyl-3-propan-2-ylpyrrolidine;2-methyl-5-propan-2-yltetrazole;2-methyl-5-propan-2-ylthiophene;4-methyl-3-propan-2-yl-1,2,4-triazole;1-methylsulfonyl-2-propan-2-ylpyrrolidine;bis(propan-2-ylcyclohexane);propan-2-ylcyclopentane;bis(3-propan-2-ylfuran);2-propan-2-yl-1,3,4-oxadiazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;3-propan-2-yloxolane;2-propan-2-ylpiperidine;3-propan-2-ylpiperidine;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrrolidine;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene

C279H529N35O9S6 — CID 159792448

IUPACcumene;methane;methyl-methylidene-oxo-(3-propan-2-ylpyrrolidin-1-yl)-λ6-sulfane;1-methyl-5-propan-2-ylimidazole;1-methyl-2-propan-2-ylpiperidine;1-methyl-3-propan-2-ylpiperidine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-2-propan-2-ylpyrrole);1-methyl-2-propan-2-ylpyrrolidine;1-methyl-3-propan-2-ylpyrrolidine;2-methyl-5-propan-2-yltetrazole;2-methyl-5-propan-2-ylthiophene;4-methyl-3-propan-2-yl-1,2,4-triazole;1-methylsulfonyl-2-propan-2-ylpyrrolidine;bis(propan-2-ylcyclohexane);propan-2-ylcyclopentane;bis(3-propan-2-ylfuran);2-propan-2-yl-1,3,4-oxadiazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;3-propan-2-yloxolane;2-propan-2-ylpiperidine;3-propan-2-ylpiperidine;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrrolidine;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=S(C)(=O)N1CCC(C(C)C)C1.CC(C)C1CCCC1.CC(C)C1CCCCC1.CC(C)C1CCCCC1.CC(C)C1CCCCN1.CC(C)C1CCCCN1C.CC(C)C1CCCN(C)C1.CC(C)C1CCCN1.CC(C)C1CCCN1C.CC(C)C1CCCN1S(C)(=O)=O.CC(C)C1CCCNC1.CC(C)C1CCN(C)C1.CC(C)C1CCN(C)CC1.CC(C)C1CCOC1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccn1C.CC(C)c1cccn1C.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1ccncc1.CC(C)c1ccnn1C.CC(C)c1ccoc1.CC(C)c1ccoc1.CC(C)c1ccsc1.CC(C)c1cnccn1.CC(C)c1cncn1C.CC(C)c1cnco1.CC(C)c1cncs1.CC(C)c1cocn1.CC(C)c1cscn1.CC(C)c1nncn1C.CC(C)c1nnco1.CC(C)c1nnn(C)n1.Cc1ccc(C(C)C)s1
InChIInChI=1S/C9H19NOS.3C9H19N.2C9H18.C9H12.C8H17NO2S.2C8H17N.2C8H13N.2C8H11N.C8H17N.C8H11N.C8H17N.C8H11N.C8H12S.C8H16.2C7H12N2.C7H10N2.C7H15N.C7H14O.2C7H10O.C7H10S.C6H11N3.2C6H9NO.2C6H9NS.C5H10N4.C5H8N2O.16CH4/c1-8(2)9-5-6-10(7-9)12(3,4)11;1-8(2)9-4-6-10(3)7-5-9;1-8(2)9-5-4-6-10(3)7-9;1-8(2)9-6-4-5-7-10(9)3;3*1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-4-6-9(8)12(3,10)11;1-7(2)8-4-5-9(3)6-8;3*1-7(2)8-5-4-6-9(8)3;2*1-7(2)8-3-5-9-6-4-8;2*1-7(2)8-4-3-5-9-6-8;2*1-7(2)8-5-3-4-6-9-8;1-6(2)8-5-4-7(3)9-8;1-7(2)8-5-3-4-6-8;1-6(2)7-4-8-5-9(7)3;1-6(2)7-4-5-8-9(7)3;1-6(2)7-5-8-3-4-9-7;1-6(2)7-4-3-5-8-7;4*1-6(2)7-3-4-8-5-7;1-5(2)6-8-7-4-9(6)3;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;1-4(2)5-6-8-9(3)7-5;1-4(2)5-7-6-3-8-5;;;;;;;;;;;;;;;;/h8-9H,3,5-7H2,1-2,4H3;3*8-9H,4-7H2,1-3H3;2*8-9H,3-7H2,1-2H3;3-8H,1-2H3;7-8H,4-6H2,1-3H3;2*7-8H,4-6H2,1-3H3;2*4-7H,1-3H3;2*3-7H,1-2H3;7-9H,3-6H2,1-2H3;3-7H,1-2H3;7-9H,3-6H2,1-2H3;3-7H,1-2H3;4-6H,1-3H3;7-8H,3-6H2,1-2H3;2*4-6H,1-3H3;3-6H,1-2H3;6-8H,3-5H2,1-2H3;6-7H,3-5H2,1-2H3;3*3-6H,1-2H3;4-5H,1-3H3;4*3-5H,1-2H3;4H,1-3H3;3-4H,1-2H3;16*1H4
InChIKeyNISQXCCCLHTUDY-UHFFFAOYSA-N
MW4710.94 g/mol
LogP79.74
Rot. Bonds37

About cumene;methane;methyl-methylidene-oxo-(3-propan-2-ylpyrrolidin-1-yl)-λ6-sulfane;1-methyl-5-propan-2-ylimidazole;1-methyl-2-propan-2-ylpiperidine;1-methyl-3-propan-2-ylpiperidine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-2-propan-2-ylpyrrole);1-methyl-2-propan-2-ylpyrrolidine;1-methyl-3-propan-2-ylpyrrolidine;2-methyl-5-propan-2-yltetrazole;2-methyl-5-propan-2-ylthiophene;4-methyl-3-propan-2-yl-1,2,4-triazole;1-methylsulfonyl-2-propan-2-ylpyrrolidine;bis(propan-2-ylcyclohexane);propan-2-ylcyclopentane;bis(3-propan-2-ylfuran);2-propan-2-yl-1,3,4-oxadiazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;3-propan-2-yloxolane;2-propan-2-ylpiperidine;3-propan-2-ylpiperidine;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrrolidine;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene

cumene;methane;methyl-methylidene-oxo-(3-propan-2-ylpyrrolidin-1-yl)-λ6-sulfane;1-methyl-5-propan-2-ylimidazole;1-methyl-2-propan-2-ylpiperidine;1-methyl-3-propan-2-ylpiperidine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-2-propan-2-ylpyrrole);1-methyl-2-propan-2-ylpyrrolidine;1-methyl-3-propan-2-ylpyrrolidine;2-methyl-5-propan-2-yltetrazole;2-methyl-5-propan-2-ylthiophene;4-methyl-3-propan-2-yl-1,2,4-triazole;1-methylsulfonyl-2-propan-2-ylpyrrolidine;bis(propan-2-ylcyclohexane);propan-2-ylcyclopentane;bis(3-propan-2-ylfuran);2-propan-2-yl-1,3,4-oxadiazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;3-propan-2-yloxolane;2-propan-2-ylpiperidine;3-propan-2-ylpiperidine;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrrolidine;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene (PubChem CID 159792448) has the molecular formula C279H529N35O9S6 and a molecular weight of 4710.94 g/mol. Its IUPAC name is cumene;methane;methyl-methylidene-oxo-(3-propan-2-ylpyrrolidin-1-yl)-λ6-sulfane;1-methyl-5-propan-2-ylimidazole;1-methyl-2-propan-2-ylpiperidine;1-methyl-3-propan-2-ylpiperidine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-2-propan-2-ylpyrrole);1-methyl-2-propan-2-ylpyrrolidine;1-methyl-3-propan-2-ylpyrrolidine;2-methyl-5-propan-2-yltetrazole;2-methyl-5-propan-2-ylthiophene;4-methyl-3-propan-2-yl-1,2,4-triazole;1-methylsulfonyl-2-propan-2-ylpyrrolidine;bis(propan-2-ylcyclohexane);propan-2-ylcyclopentane;bis(3-propan-2-ylfuran);2-propan-2-yl-1,3,4-oxadiazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;3-propan-2-yloxolane;2-propan-2-ylpiperidine;3-propan-2-ylpiperidine;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrrolidine;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene.

Molecular Properties

Compound Namecumene;methane;methyl-methylidene-oxo-(3-propan-2-ylpyrrolidin-1-yl)-λ6-sulfane;1-methyl-5-propan-2-ylimidazole;1-methyl-2-propan-2-ylpiperidine;1-methyl-3-propan-2-ylpiperidine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-2-propan-2-ylpyrrole);1-methyl-2-propan-2-ylpyrrolidine;1-methyl-3-propan-2-ylpyrrolidine;2-methyl-5-propan-2-yltetrazole;2-methyl-5-propan-2-ylthiophene;4-methyl-3-propan-2-yl-1,2,4-triazole;1-methylsulfonyl-2-propan-2-ylpyrrolidine;bis(propan-2-ylcyclohexane);propan-2-ylcyclopentane;bis(3-propan-2-ylfuran);2-propan-2-yl-1,3,4-oxadiazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;3-propan-2-yloxolane;2-propan-2-ylpiperidine;3-propan-2-ylpiperidine;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrrolidine;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene
PubChem CID159792448
Molecular FormulaC279H529N35O9S6
Molecular Weight4710.94 g/mol
Exact Mass4707.03
IUPAC Namecumene;methane;methyl-methylidene-oxo-(3-propan-2-ylpyrrolidin-1-yl)-λ6-sulfane;1-methyl-5-propan-2-ylimidazole;1-methyl-2-propan-2-ylpiperidine;1-methyl-3-propan-2-ylpiperidine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-2-propan-2-ylpyrrole);1-methyl-2-propan-2-ylpyrrolidine;1-methyl-3-propan-2-ylpyrrolidine;2-methyl-5-propan-2-yltetrazole;2-methyl-5-propan-2-ylthiophene;4-methyl-3-propan-2-yl-1,2,4-triazole;1-methylsulfonyl-2-propan-2-ylpyrrolidine;bis(propan-2-ylcyclohexane);propan-2-ylcyclopentane;bis(3-propan-2-ylfuran);2-propan-2-yl-1,3,4-oxadiazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;3-propan-2-yloxolane;2-propan-2-ylpiperidine;3-propan-2-ylpiperidine;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrrolidine;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=S(C)(=O)N1CCC(C(C)C)C1.CC(C)C1CCCC1.CC(C)C1CCCCC1.CC(C)C1CCCCC1.CC(C)C1CCCCN1.CC(C)C1CCCCN1C.CC(C)C1CCCN(C)C1.CC(C)C1CCCN1.CC(C)C1CCCN1C.CC(C)C1CCCN1S(C)(=O)=O.CC(C)C1CCCNC1.CC(C)C1CCN(C)C1.CC(C)C1CCN(C)CC1.CC(C)C1CCOC1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccn1C.CC(C)c1cccn1C.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1ccncc1.CC(C)c1ccnn1C.CC(C)c1ccoc1.CC(C)c1ccoc1.CC(C)c1ccsc1.CC(C)c1cnccn1.CC(C)c1cncn1C.CC(C)c1cnco1.CC(C)c1cncs1.CC(C)c1cocn1.CC(C)c1cscn1.CC(C)c1nncn1C.CC(C)c1nnco1.CC(C)c1nnn(C)n1.Cc1ccc(C(C)C)s1
InChIInChI=1S/C9H19NOS.3C9H19N.2C9H18.C9H12.C8H17NO2S.2C8H17N.2C8H13N.2C8H11N.C8H17N.C8H11N.C8H17N.C8H11N.C8H12S.C8H16.2C7H12N2.C7H10N2.C7H15N.C7H14O.2C7H10O.C7H10S.C6H11N3.2C6H9NO.2C6H9NS.C5H10N4.C5H8N2O.16CH4/c1-8(2)9-5-6-10(7-9)12(3,4)11;1-8(2)9-4-6-10(3)7-5-9;1-8(2)9-5-4-6-10(3)7-9;1-8(2)9-6-4-5-7-10(9)3;3*1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-4-6-9(8)12(3,10)11;1-7(2)8-4-5-9(3)6-8;3*1-7(2)8-5-4-6-9(8)3;2*1-7(2)8-3-5-9-6-4-8;2*1-7(2)8-4-3-5-9-6-8;2*1-7(2)8-5-3-4-6-9-8;1-6(2)8-5-4-7(3)9-8;1-7(2)8-5-3-4-6-8;1-6(2)7-4-8-5-9(7)3;1-6(2)7-4-5-8-9(7)3;1-6(2)7-5-8-3-4-9-7;1-6(2)7-4-3-5-8-7;4*1-6(2)7-3-4-8-5-7;1-5(2)6-8-7-4-9(6)3;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;1-4(2)5-6-8-9(3)7-5;1-4(2)5-7-6-3-8-5;;;;;;;;;;;;;;;;/h8-9H,3,5-7H2,1-2,4H3;3*8-9H,4-7H2,1-3H3;2*8-9H,3-7H2,1-2H3;3-8H,1-2H3;7-8H,4-6H2,1-3H3;2*7-8H,4-6H2,1-3H3;2*4-7H,1-3H3;2*3-7H,1-2H3;7-9H,3-6H2,1-2H3;3-7H,1-2H3;7-9H,3-6H2,1-2H3;3-7H,1-2H3;4-6H,1-3H3;7-8H,3-6H2,1-2H3;2*4-6H,1-3H3;3-6H,1-2H3;6-8H,3-5H2,1-2H3;6-7H,3-5H2,1-2H3;3*3-6H,1-2H3;4-5H,1-3H3;4*3-5H,1-2H3;4H,1-3H3;3-4H,1-2H3;16*1H4
InChIKeyNISQXCCCLHTUDY-UHFFFAOYSA-N
XLogP79.74
TPSA459.40 Ų
H-Bond Donors3
H-Bond Acceptors46
Rotatable Bonds37
Heavy Atoms329
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004710.94
LogP ≤ 579.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1046

Analyze cumene;methane;methyl-methylidene-oxo-(3-propan-2-ylpyrrolidin-1-yl)-λ6-sulfane;1-methyl-5-propan-2-ylimidazole;1-methyl-2-propan-2-ylpiperidine;1-methyl-3-propan-2-ylpiperidine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-2-propan-2-ylpyrrole);1-methyl-2-propan-2-ylpyrrolidine;1-methyl-3-propan-2-ylpyrrolidine;2-methyl-5-propan-2-yltetrazole;2-methyl-5-propan-2-ylthiophene;4-methyl-3-propan-2-yl-1,2,4-triazole;1-methylsulfonyl-2-propan-2-ylpyrrolidine;bis(propan-2-ylcyclohexane);propan-2-ylcyclopentane;bis(3-propan-2-ylfuran);2-propan-2-yl-1,3,4-oxadiazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;3-propan-2-yloxolane;2-propan-2-ylpiperidine;3-propan-2-ylpiperidine;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrrolidine;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of cumene;methane;methyl-methylidene-oxo-(3-propan-2-ylpyrrolidin-1-yl)-λ6-sulfane;1-methyl-5-propan-2-ylimidazole;1-methyl-2-propan-2-ylpiperidine;1-methyl-3-propan-2-ylpiperidine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-2-propan-2-ylpyrrole);1-methyl-2-propan-2-ylpyrrolidine;1-methyl-3-propan-2-ylpyrrolidine;2-methyl-5-propan-2-yltetrazole;2-methyl-5-propan-2-ylthiophene;4-methyl-3-propan-2-yl-1,2,4-triazole;1-methylsulfonyl-2-propan-2-ylpyrrolidine;bis(propan-2-ylcyclohexane);propan-2-ylcyclopentane;bis(3-propan-2-ylfuran);2-propan-2-yl-1,3,4-oxadiazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;3-propan-2-yloxolane;2-propan-2-ylpiperidine;3-propan-2-ylpiperidine;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrrolidine;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene?
The IUPAC name of cumene;methane;methyl-methylidene-oxo-(3-propan-2-ylpyrrolidin-1-yl)-λ6-sulfane;1-methyl-5-propan-2-ylimidazole;1-methyl-2-propan-2-ylpiperidine;1-methyl-3-propan-2-ylpiperidine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-2-propan-2-ylpyrrole);1-methyl-2-propan-2-ylpyrrolidine;1-methyl-3-propan-2-ylpyrrolidine;2-methyl-5-propan-2-yltetrazole;2-methyl-5-propan-2-ylthiophene;4-methyl-3-propan-2-yl-1,2,4-triazole;1-methylsulfonyl-2-propan-2-ylpyrrolidine;bis(propan-2-ylcyclohexane);propan-2-ylcyclopentane;bis(3-propan-2-ylfuran);2-propan-2-yl-1,3,4-oxadiazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;3-propan-2-yloxolane;2-propan-2-ylpiperidine;3-propan-2-ylpiperidine;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrrolidine;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene (CID 159792448) is cumene;methane;methyl-methylidene-oxo-(3-propan-2-ylpyrrolidin-1-yl)-λ6-sulfane;1-methyl-5-propan-2-ylimidazole;1-methyl-2-propan-2-ylpiperidine;1-methyl-3-propan-2-ylpiperidine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-2-propan-2-ylpyrrole);1-methyl-2-propan-2-ylpyrrolidine;1-methyl-3-propan-2-ylpyrrolidine;2-methyl-5-propan-2-yltetrazole;2-methyl-5-propan-2-ylthiophene;4-methyl-3-propan-2-yl-1,2,4-triazole;1-methylsulfonyl-2-propan-2-ylpyrrolidine;bis(propan-2-ylcyclohexane);propan-2-ylcyclopentane;bis(3-propan-2-ylfuran);2-propan-2-yl-1,3,4-oxadiazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;3-propan-2-yloxolane;2-propan-2-ylpiperidine;3-propan-2-ylpiperidine;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrrolidine;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene.
What is the SMILES notation for cumene;methane;methyl-methylidene-oxo-(3-propan-2-ylpyrrolidin-1-yl)-λ6-sulfane;1-methyl-5-propan-2-ylimidazole;1-methyl-2-propan-2-ylpiperidine;1-methyl-3-propan-2-ylpiperidine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-2-propan-2-ylpyrrole);1-methyl-2-propan-2-ylpyrrolidine;1-methyl-3-propan-2-ylpyrrolidine;2-methyl-5-propan-2-yltetrazole;2-methyl-5-propan-2-ylthiophene;4-methyl-3-propan-2-yl-1,2,4-triazole;1-methylsulfonyl-2-propan-2-ylpyrrolidine;bis(propan-2-ylcyclohexane);propan-2-ylcyclopentane;bis(3-propan-2-ylfuran);2-propan-2-yl-1,3,4-oxadiazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;3-propan-2-yloxolane;2-propan-2-ylpiperidine;3-propan-2-ylpiperidine;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrrolidine;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene?
The canonical SMILES for cumene;methane;methyl-methylidene-oxo-(3-propan-2-ylpyrrolidin-1-yl)-λ6-sulfane;1-methyl-5-propan-2-ylimidazole;1-methyl-2-propan-2-ylpiperidine;1-methyl-3-propan-2-ylpiperidine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-2-propan-2-ylpyrrole);1-methyl-2-propan-2-ylpyrrolidine;1-methyl-3-propan-2-ylpyrrolidine;2-methyl-5-propan-2-yltetrazole;2-methyl-5-propan-2-ylthiophene;4-methyl-3-propan-2-yl-1,2,4-triazole;1-methylsulfonyl-2-propan-2-ylpyrrolidine;bis(propan-2-ylcyclohexane);propan-2-ylcyclopentane;bis(3-propan-2-ylfuran);2-propan-2-yl-1,3,4-oxadiazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;3-propan-2-yloxolane;2-propan-2-ylpiperidine;3-propan-2-ylpiperidine;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrrolidine;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=S(C)(=O)N1CCC(C(C)C)C1.CC(C)C1CCCC1.CC(C)C1CCCCC1.CC(C)C1CCCCC1.CC(C)C1CCCCN1.CC(C)C1CCCCN1C.CC(C)C1CCCN(C)C1.CC(C)C1CCCN1.CC(C)C1CCCN1C.CC(C)C1CCCN1S(C)(=O)=O.CC(C)C1CCCNC1.CC(C)C1CCN(C)C1.CC(C)C1CCN(C)CC1.CC(C)C1CCOC1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccn1C.CC(C)c1cccn1C.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1ccncc1.CC(C)c1ccnn1C.CC(C)c1ccoc1.CC(C)c1ccoc1.CC(C)c1ccsc1.CC(C)c1cnccn1.CC(C)c1cncn1C.CC(C)c1cnco1.CC(C)c1cncs1.CC(C)c1cocn1.CC(C)c1cscn1.CC(C)c1nncn1C.CC(C)c1nnco1.CC(C)c1nnn(C)n1.Cc1ccc(C(C)C)s1.
What is the InChIKey of cumene;methane;methyl-methylidene-oxo-(3-propan-2-ylpyrrolidin-1-yl)-λ6-sulfane;1-methyl-5-propan-2-ylimidazole;1-methyl-2-propan-2-ylpiperidine;1-methyl-3-propan-2-ylpiperidine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-2-propan-2-ylpyrrole);1-methyl-2-propan-2-ylpyrrolidine;1-methyl-3-propan-2-ylpyrrolidine;2-methyl-5-propan-2-yltetrazole;2-methyl-5-propan-2-ylthiophene;4-methyl-3-propan-2-yl-1,2,4-triazole;1-methylsulfonyl-2-propan-2-ylpyrrolidine;bis(propan-2-ylcyclohexane);propan-2-ylcyclopentane;bis(3-propan-2-ylfuran);2-propan-2-yl-1,3,4-oxadiazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;3-propan-2-yloxolane;2-propan-2-ylpiperidine;3-propan-2-ylpiperidine;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrrolidine;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene?
The InChIKey is NISQXCCCLHTUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS.3C9H19N.2C9H18.C9H12.C8H17NO2S.2C8H17N.2C8H13N.2C8H11N.C8H17N.C8H11N.C8H17N.C8H11N.C8H12S.C8H16.2C7H12N2.C7H10N2.C7H15N.C7H14O.2C7H10O.C7H10S.C6H11N3.2C6H9NO.2C6H9NS.C5H10N4.C5H8N2O.16CH4/c1-8(2)9-5-6-10(7-9)12(3,4)11;1-8(2)9-4-6-10(3)7-5-9;1-8(2)9-5-4-6-10(3)7-9;1-8(2)9-6-4-5-7-10(9)3;3*1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-4-6-9(8)12(3,10)11;1-7(2)8-4-5-9(3)6-8;3*1-7(2)8-5-4-6-9(8)3;2*1-7(2)8-3-5-9-6-4-8;2*1-7(2)8-4-3-5-9-6-8;2*1-7(2)8-5-3-4-6-9-8;1-6(2)8-5-4-7(3)9-8;1-7(2)8-5-3-4-6-8;1-6(2)7-4-8-5-9(7)3;1-6(2)7-4-5-8-9(7)3;1-6(2)7-5-8-3-4-9-7;1-6(2)7-4-3-5-8-7;4*1-6(2)7-3-4-8-5-7;1-5(2)6-8-7-4-9(6)3;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;1-4(2)5-6-8-9(3)7-5;1-4(2)5-7-6-3-8-5;;;;;;;;;;;;;;;;/h8-9H,3,5-7H2,1-2,4H3;3*8-9H,4-7H2,1-3H3;2*8-9H,3-7H2,1-2H3;3-8H,1-2H3;7-8H,4-6H2,1-3H3;2*7-8H,4-6H2,1-3H3;2*4-7H,1-3H3;2*3-7H,1-2H3;7-9H,3-6H2,1-2H3;3-7H,1-2H3;7-9H,3-6H2,1-2H3;3-7H,1-2H3;4-6H,1-3H3;7-8H,3-6H2,1-2H3;2*4-6H,1-3H3;3-6H,1-2H3;6-8H,3-5H2,1-2H3;6-7H,3-5H2,1-2H3;3*3-6H,1-2H3;4-5H,1-3H3;4*3-5H,1-2H3;4H,1-3H3;3-4H,1-2H3;16*1H4.
What are the key properties of cumene;methane;methyl-methylidene-oxo-(3-propan-2-ylpyrrolidin-1-yl)-λ6-sulfane;1-methyl-5-propan-2-ylimidazole;1-methyl-2-propan-2-ylpiperidine;1-methyl-3-propan-2-ylpiperidine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-2-propan-2-ylpyrrole);1-methyl-2-propan-2-ylpyrrolidine;1-methyl-3-propan-2-ylpyrrolidine;2-methyl-5-propan-2-yltetrazole;2-methyl-5-propan-2-ylthiophene;4-methyl-3-propan-2-yl-1,2,4-triazole;1-methylsulfonyl-2-propan-2-ylpyrrolidine;bis(propan-2-ylcyclohexane);propan-2-ylcyclopentane;bis(3-propan-2-ylfuran);2-propan-2-yl-1,3,4-oxadiazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;3-propan-2-yloxolane;2-propan-2-ylpiperidine;3-propan-2-ylpiperidine;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrrolidine;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene?
cumene;methane;methyl-methylidene-oxo-(3-propan-2-ylpyrrolidin-1-yl)-λ6-sulfane;1-methyl-5-propan-2-ylimidazole;1-methyl-2-propan-2-ylpiperidine;1-methyl-3-propan-2-ylpiperidine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-2-propan-2-ylpyrrole);1-methyl-2-propan-2-ylpyrrolidine;1-methyl-3-propan-2-ylpyrrolidine;2-methyl-5-propan-2-yltetrazole;2-methyl-5-propan-2-ylthiophene;4-methyl-3-propan-2-yl-1,2,4-triazole;1-methylsulfonyl-2-propan-2-ylpyrrolidine;bis(propan-2-ylcyclohexane);propan-2-ylcyclopentane;bis(3-propan-2-ylfuran);2-propan-2-yl-1,3,4-oxadiazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;3-propan-2-yloxolane;2-propan-2-ylpiperidine;3-propan-2-ylpiperidine;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrrolidine;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene has a molecular weight of 4710.94 g/mol, XLogP of 79.74, 37 rotatable bonds, 3 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;methane;methyl-methylidene-oxo-(3-propan-2-ylpyrrolidin-1-yl)-λ6-sulfane;1-methyl-5-propan-2-ylimidazole;1-methyl-2-propan-2-ylpiperidine;1-methyl-3-propan-2-ylpiperidine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-2-propan-2-ylpyrrole);1-methyl-2-propan-2-ylpyrrolidine;1-methyl-3-propan-2-ylpyrrolidine;2-methyl-5-propan-2-yltetrazole;2-methyl-5-propan-2-ylthiophene;4-methyl-3-propan-2-yl-1,2,4-triazole;1-methylsulfonyl-2-propan-2-ylpyrrolidine;bis(propan-2-ylcyclohexane);propan-2-ylcyclopentane;bis(3-propan-2-ylfuran);2-propan-2-yl-1,3,4-oxadiazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;3-propan-2-yloxolane;2-propan-2-ylpiperidine;3-propan-2-ylpiperidine;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrrolidine;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene is sourced from PubChem (CID 159792448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).