1-(3-hydroxythiophen-2-yl)-3-methylbutan-1-one

C9H12O2S — CID 174304645

IUPAC1-(3-hydroxythiophen-2-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1sccc1O
InChIInChI=1S/C9H12O2S/c1-6(2)5-8(11)9-7(10)3-4-12-9/h3-4,6,10H,5H2,1-2H3
InChIKeyIRZLQXQSEUQBGJ-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.68
Rot. Bonds3

About 1-(3-hydroxythiophen-2-yl)-3-methylbutan-1-one

1-(3-hydroxythiophen-2-yl)-3-methylbutan-1-one (PubChem CID 174304645) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 1-(3-hydroxythiophen-2-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-hydroxythiophen-2-yl)-3-methylbutan-1-one
PubChem CID174304645
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name1-(3-hydroxythiophen-2-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1sccc1O
InChIInChI=1S/C9H12O2S/c1-6(2)5-8(11)9-7(10)3-4-12-9/h3-4,6,10H,5H2,1-2H3
InChIKeyIRZLQXQSEUQBGJ-UHFFFAOYSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxythiophen-2-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(3-hydroxythiophen-2-yl)-3-methylbutan-1-one (CID 174304645) is 1-(3-hydroxythiophen-2-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(3-hydroxythiophen-2-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(3-hydroxythiophen-2-yl)-3-methylbutan-1-one is CC(C)CC(=O)c1sccc1O.
What is the InChIKey of 1-(3-hydroxythiophen-2-yl)-3-methylbutan-1-one?
The InChIKey is IRZLQXQSEUQBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-6(2)5-8(11)9-7(10)3-4-12-9/h3-4,6,10H,5H2,1-2H3.
What are the key properties of 1-(3-hydroxythiophen-2-yl)-3-methylbutan-1-one?
1-(3-hydroxythiophen-2-yl)-3-methylbutan-1-one has a molecular weight of 184.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxythiophen-2-yl)-3-methylbutan-1-one is sourced from PubChem (CID 174304645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).