1-thiophen-2-ylpentane-2,4-dione

C9H10O2S — CID 154402079

IUPAC1-thiophen-2-ylpentane-2,4-dione
SMILESCC(=O)CC(=O)Cc1cccs1
InChIInChI=1S/C9H10O2S/c1-7(10)5-8(11)6-9-3-2-4-12-9/h2-4H,5-6H2,1H3
InChIKeyXIPQDFNTUVOBCN-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.84
Rot. Bonds4

About 1-thiophen-2-ylpentane-2,4-dione

1-thiophen-2-ylpentane-2,4-dione (PubChem CID 154402079) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 1-thiophen-2-ylpentane-2,4-dione.

Molecular Properties

Compound Name1-thiophen-2-ylpentane-2,4-dione
PubChem CID154402079
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name1-thiophen-2-ylpentane-2,4-dione
SMILESCC(=O)CC(=O)Cc1cccs1
InChIInChI=1S/C9H10O2S/c1-7(10)5-8(11)6-9-3-2-4-12-9/h2-4H,5-6H2,1H3
InChIKeyXIPQDFNTUVOBCN-UHFFFAOYSA-N
XLogP1.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-thiophen-2-ylpentane-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-thiophen-2-ylhexane-2,4-dione
CID 86201838
methyl 3-oxo-4-thiophen-2-ylbutanoate
CID 165358561
1-methylsulfonyl-3-thiophen-2-ylpropan-2-one
CID 62622490
5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one
CID 64565094
2-thiophen-2-yl-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]acetamide
CID 25146649
4-(dimethylamino)-1-thiophen-2-ylbutan-2-one;hydrochloride
CID 19830109
benzene;methane;2-thiophen-2-ylacetic acid
CID 70426530
N-(2-acetamidophenyl)-2-thiophen-2-ylacetamide
CID 1363852
3-amino-3-methyl-1-thiophen-2-ylbutan-2-one
CID 57051031
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one
CID 115001827
1-(2-fluorophenyl)-3-thiophen-2-ylpropan-2-one
CID 62502351

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-ylpentane-2,4-dione?
The IUPAC name of 1-thiophen-2-ylpentane-2,4-dione (CID 154402079) is 1-thiophen-2-ylpentane-2,4-dione.
What is the SMILES notation for 1-thiophen-2-ylpentane-2,4-dione?
The canonical SMILES for 1-thiophen-2-ylpentane-2,4-dione is CC(=O)CC(=O)Cc1cccs1.
What is the InChIKey of 1-thiophen-2-ylpentane-2,4-dione?
The InChIKey is XIPQDFNTUVOBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-7(10)5-8(11)6-9-3-2-4-12-9/h2-4H,5-6H2,1H3.
What are the key properties of 1-thiophen-2-ylpentane-2,4-dione?
1-thiophen-2-ylpentane-2,4-dione has a molecular weight of 182.24 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-ylpentane-2,4-dione is sourced from PubChem (CID 154402079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).