cumene;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene

C32H44N2S — CID 158523249

IUPACcumene;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene
SMILESCC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)c1ccncc1
InChIInChI=1S/C9H12.2C8H11N.C7H10S/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-6(2)7-4-3-5-8-7/h3-8H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3
InChIKeyHMMCMYJKLQAWIS-UHFFFAOYSA-N
MW488.79 g/mol
LogP10.09
Rot. Bonds4

About cumene;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene

cumene;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene (PubChem CID 158523249) has the molecular formula C32H44N2S and a molecular weight of 488.79 g/mol. Its IUPAC name is cumene;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene.

Molecular Properties

Compound Namecumene;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene
PubChem CID158523249
Molecular FormulaC32H44N2S
Molecular Weight488.79 g/mol
Exact Mass488.32
IUPAC Namecumene;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene
SMILESCC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)c1ccncc1
InChIInChI=1S/C9H12.2C8H11N.C7H10S/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-6(2)7-4-3-5-8-7/h3-8H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3
InChIKeyHMMCMYJKLQAWIS-UHFFFAOYSA-N
XLogP10.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.79
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methane;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 177028413
2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 155572043
methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 158880002
ethane;methane;3-propan-2-ylpyridine;sulfane
CID 159647027
cumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine
CID 159528038
(1S)-N-[phenyl(pyridin-4-yl)methyl]-1-thiophen-2-ylethanamine
CID 81388446
2-propan-2-ylthiophene
CID 178128598
3-[(1R)-1-phenylethyl]pyridine
CID 13287121
cumene;ethane;bis(2-methylpropane);pyrazine;pyridine
CID 160911443
2-phenyl-5-propan-2-ylpyridine;3-propan-2-ylpyridine
CID 177029893
cumene;2,3-dimethylbutane;propan-2-ylcyclopropane;2-propan-2-ylthiophene
CID 159329708
bis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine)
CID 158875666

Frequently Asked Questions

What is the IUPAC name of cumene;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene?
The IUPAC name of cumene;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene (CID 158523249) is cumene;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene.
What is the SMILES notation for cumene;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene?
The canonical SMILES for cumene;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene is CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)c1ccncc1.
What is the InChIKey of cumene;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene?
The InChIKey is HMMCMYJKLQAWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.2C8H11N.C7H10S/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-6(2)7-4-3-5-8-7/h3-8H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3.
What are the key properties of cumene;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene?
cumene;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene has a molecular weight of 488.79 g/mol, XLogP of 10.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene is sourced from PubChem (CID 158523249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).