4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one

C9H12O2S — CID 11819730

IUPAC4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one
SMILESCc1ccc(C(=O)CCCO)s1
InChIInChI=1S/C9H12O2S/c1-7-4-5-9(12-7)8(11)3-2-6-10/h4-5,10H,2-3,6H2,1H3
InChIKeyLQXKMDWUFJCUBI-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.01
Rot. Bonds4

About 4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one

4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one (PubChem CID 11819730) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one
PubChem CID11819730
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one
SMILESCc1ccc(C(=O)CCCO)s1
InChIInChI=1S/C9H12O2S/c1-7-4-5-9(12-7)8(11)3-2-6-10/h4-5,10H,2-3,6H2,1H3
InChIKeyLQXKMDWUFJCUBI-UHFFFAOYSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-methylthiophen-2-yl)-5-oxopentanoic acid
CID 2760078
6-(5-methylthiophen-2-yl)-6-oxohexanoic acid
CID 43446803
4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one
CID 114974581
1-(5-bromothiophen-2-yl)-4-hydroxybutan-1-one
CID 82119052
(4S)-4,5-dihydroxy-1-(5-methylthiophen-2-yl)pentan-1-one
CID 149121842
4-amino-1-(5-methylthiophen-2-yl)pentan-1-one
CID 116571604
4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one
CID 103024423
1-(5-methylthiophen-2-yl)octane-1,3-dione
CID 43138829
3-(2,2-difluoroethoxy)-1-(5-methylthiophen-2-yl)propan-1-one
CID 103147023
1-(5-methylthiophen-2-yl)pent-3-yn-1-one
CID 114964957
3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one
CID 115480651
2-(1-methylcyclopropyl)-1-(5-methylthiophen-2-yl)ethanone
CID 131151079

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one?
The IUPAC name of 4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one (CID 11819730) is 4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one.
What is the SMILES notation for 4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one?
The canonical SMILES for 4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one is Cc1ccc(C(=O)CCCO)s1.
What is the InChIKey of 4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one?
The InChIKey is LQXKMDWUFJCUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-7-4-5-9(12-7)8(11)3-2-6-10/h4-5,10H,2-3,6H2,1H3.
What are the key properties of 4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one?
4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one has a molecular weight of 184.26 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one is sourced from PubChem (CID 11819730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).