1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one

C14H22OS — CID 114874097

IUPAC1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1ccc(C(C)(C)C)s1
InChIInChI=1S/C14H22OS/c1-6-10(2)9-11(15)12-7-8-13(16-12)14(3,4)5/h7-8,10H,6,9H2,1-5H3
InChIKeyQWZSXAYSMGZUHU-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.66
Rot. Bonds4

About 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one

1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one (PubChem CID 114874097) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one
PubChem CID114874097
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1ccc(C(C)(C)C)s1
InChIInChI=1S/C14H22OS/c1-6-10(2)9-11(15)12-7-8-13(16-12)14(3,4)5/h7-8,10H,6,9H2,1-5H3
InChIKeyQWZSXAYSMGZUHU-UHFFFAOYSA-N
XLogP4.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-(2-hydroxy-3-methylbutan-2-yl)thiophen-2-yl]propan-1-one
CID 58481753
3-methyl-1-thiophen-2-ylpentan-1-one
CID 62621870
1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 144689379
1-(5-tert-butylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206792
1-(5-tert-butylthiophen-2-yl)-3-pyrazin-2-ylpropan-1-one
CID 58228758
(5-tert-butylthiophen-2-yl)-(3,5-dibromophenyl)methanone
CID 114023494
(2R)-2-[(4-bromophenyl)methyl]-4-(5-tert-butylthiophen-2-yl)-N-methylsulfonyl-4-oxobutanamide
CID 162215236
1-(5-tert-butylthiophen-2-yl)-3-pyridin-2-ylpropan-1-one
CID 58228727
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 157348837
2-(5-tert-butylthiophene-2-carbonyl)cyclopentane-1-carboxylic acid
CID 114392111
ethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate
CID 125473072
2-fluoro-2,5-dimethylheptan-3-one
CID 130562222

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one?
The IUPAC name of 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one (CID 114874097) is 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one.
What is the SMILES notation for 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one?
The canonical SMILES for 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one is CCC(C)CC(=O)c1ccc(C(C)(C)C)s1.
What is the InChIKey of 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one?
The InChIKey is QWZSXAYSMGZUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-6-10(2)9-11(15)12-7-8-13(16-12)14(3,4)5/h7-8,10H,6,9H2,1-5H3.
What are the key properties of 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one?
1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one has a molecular weight of 238.40 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one is sourced from PubChem (CID 114874097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).