1-(5-ethylthiophen-2-yl)-4,4-dimethylpentan-2-one

C13H20OS — CID 63892354

IUPAC1-(5-ethylthiophen-2-yl)-4,4-dimethylpentan-2-one
SMILESCCc1ccc(CC(=O)CC(C)(C)C)s1
InChIInChI=1S/C13H20OS/c1-5-11-6-7-12(15-11)8-10(14)9-13(2,3)4/h6-7H,5,8-9H2,1-4H3
InChIKeyHOSHTIWQSGVTCP-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.86
Rot. Bonds4

About 1-(5-ethylthiophen-2-yl)-4,4-dimethylpentan-2-one

1-(5-ethylthiophen-2-yl)-4,4-dimethylpentan-2-one (PubChem CID 63892354) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-(5-ethylthiophen-2-yl)-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(5-ethylthiophen-2-yl)-4,4-dimethylpentan-2-one
PubChem CID63892354
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name1-(5-ethylthiophen-2-yl)-4,4-dimethylpentan-2-one
SMILESCCc1ccc(CC(=O)CC(C)(C)C)s1
InChIInChI=1S/C13H20OS/c1-5-11-6-7-12(15-11)8-10(14)9-13(2,3)4/h6-7H,5,8-9H2,1-4H3
InChIKeyHOSHTIWQSGVTCP-UHFFFAOYSA-N
XLogP3.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butylsulfanyl-3-(5-ethylthiophen-2-yl)propan-2-one
CID 65133930
1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one
CID 114967772
4-amino-1-(5-ethylthiophen-2-yl)pentan-2-one
CID 116556032
1-(5-ethylthiophen-2-yl)-3-(4-methylphenyl)propan-2-one
CID 62622317
1-(5-ethylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 114967719
2,5-diethylthiophene
CID 521294
4-(aminomethyl)-1-(5-ethylthiophen-2-yl)hexan-2-one
CID 116596414
1-(1-aminocyclopentyl)-3-(5-ethylthiophen-2-yl)propan-2-one
CID 116578854
1-(5-ethylthiophen-2-yl)-3-(2-methoxyethylamino)propan-2-one
CID 116591664
1-(5-ethylthiophen-2-yl)-3-piperidin-4-ylpropan-2-one
CID 116560034
1-(5-ethylthiophen-2-yl)-3-(oxolan-3-yl)propan-2-one
CID 103986260
1-(5-ethylthiophen-2-yl)-2-methylpropan-1-one
CID 43131948

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylthiophen-2-yl)-4,4-dimethylpentan-2-one?
The IUPAC name of 1-(5-ethylthiophen-2-yl)-4,4-dimethylpentan-2-one (CID 63892354) is 1-(5-ethylthiophen-2-yl)-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(5-ethylthiophen-2-yl)-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-(5-ethylthiophen-2-yl)-4,4-dimethylpentan-2-one is CCc1ccc(CC(=O)CC(C)(C)C)s1.
What is the InChIKey of 1-(5-ethylthiophen-2-yl)-4,4-dimethylpentan-2-one?
The InChIKey is HOSHTIWQSGVTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-5-11-6-7-12(15-11)8-10(14)9-13(2,3)4/h6-7H,5,8-9H2,1-4H3.
What are the key properties of 1-(5-ethylthiophen-2-yl)-4,4-dimethylpentan-2-one?
1-(5-ethylthiophen-2-yl)-4,4-dimethylpentan-2-one has a molecular weight of 224.37 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylthiophen-2-yl)-4,4-dimethylpentan-2-one is sourced from PubChem (CID 63892354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).