1-[5-(2-hydroxy-3-methylbutan-2-yl)thiophen-2-yl]propan-1-one

C12H18O2S — CID 58481753

IUPAC1-[5-(2-hydroxy-3-methylbutan-2-yl)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1ccc(C(C)(O)C(C)C)s1
InChIInChI=1S/C12H18O2S/c1-5-9(13)10-6-7-11(15-10)12(4,14)8(2)3/h6-8,14H,5H2,1-4H3
InChIKeyWCBCPICBCHLSKX-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.20
Rot. Bonds4

About 1-[5-(2-hydroxy-3-methylbutan-2-yl)thiophen-2-yl]propan-1-one

1-[5-(2-hydroxy-3-methylbutan-2-yl)thiophen-2-yl]propan-1-one (PubChem CID 58481753) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-[5-(2-hydroxy-3-methylbutan-2-yl)thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(2-hydroxy-3-methylbutan-2-yl)thiophen-2-yl]propan-1-one
PubChem CID58481753
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name1-[5-(2-hydroxy-3-methylbutan-2-yl)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1ccc(C(C)(O)C(C)C)s1
InChIInChI=1S/C12H18O2S/c1-5-9(13)10-6-7-11(15-10)12(4,14)8(2)3/h6-8,14H,5H2,1-4H3
InChIKeyWCBCPICBCHLSKX-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[5-(2-hydroxy-3-methylbutan-2-yl)thiophen-2-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-hydroxy-3-methylbutan-2-yl)thiophen-2-yl]propan-1-one?
The IUPAC name of 1-[5-(2-hydroxy-3-methylbutan-2-yl)thiophen-2-yl]propan-1-one (CID 58481753) is 1-[5-(2-hydroxy-3-methylbutan-2-yl)thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-(2-hydroxy-3-methylbutan-2-yl)thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[5-(2-hydroxy-3-methylbutan-2-yl)thiophen-2-yl]propan-1-one is CCC(=O)c1ccc(C(C)(O)C(C)C)s1.
What is the InChIKey of 1-[5-(2-hydroxy-3-methylbutan-2-yl)thiophen-2-yl]propan-1-one?
The InChIKey is WCBCPICBCHLSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-5-9(13)10-6-7-11(15-10)12(4,14)8(2)3/h6-8,14H,5H2,1-4H3.
What are the key properties of 1-[5-(2-hydroxy-3-methylbutan-2-yl)thiophen-2-yl]propan-1-one?
1-[5-(2-hydroxy-3-methylbutan-2-yl)thiophen-2-yl]propan-1-one has a molecular weight of 226.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-hydroxy-3-methylbutan-2-yl)thiophen-2-yl]propan-1-one is sourced from PubChem (CID 58481753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).