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

C9H10O2S — CID 2741853

IUPAC1-thiophen-2-ylpentane-1,4-dione
SMILESCC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C9H10O2S/c1-7(10)4-5-8(11)9-3-2-6-12-9/h2-3,6H,4-5H2,1H3
InChIKeyMGGPWPWKYSAFQM-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.30
Rot. Bonds4

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

1-thiophen-2-ylpentane-1,4-dione (PubChem CID 2741853) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 1-thiophen-2-ylpentane-1,4-dione.

Molecular Properties

Compound Name1-thiophen-2-ylpentane-1,4-dione
PubChem CID2741853
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name1-thiophen-2-ylpentane-1,4-dione
SMILESCC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C9H10O2S/c1-7(10)4-5-8(11)9-3-2-6-12-9/h2-3,6H,4-5H2,1H3
InChIKeyMGGPWPWKYSAFQM-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl-bis(3-oxo-3-thiophen-2-ylpropyl)azanium
CID 2064474
1-thiophen-2-ylpropan-1-one
CID 26179
1-pyrimidin-5-yl-4-thiophen-2-ylbutane-1,4-dione
CID 90363831
butanoyl 4-oxo-4-thiophen-2-ylbutanoate
CID 174440154
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
5-hydroxy-1-thiophen-2-ylpentan-1-one
CID 102168662
4-amino-1-thiophen-2-ylpentan-1-one
CID 116571816
propyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78788503
1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione
CID 90363401
1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 144689379
N-methyl-4-oxo-N-phenyl-4-thiophen-2-ylbutanamide
CID 94102437
6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione
CID 15128597

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-ylpentane-1,4-dione?
The IUPAC name of 1-thiophen-2-ylpentane-1,4-dione (CID 2741853) is 1-thiophen-2-ylpentane-1,4-dione.
What is the SMILES notation for 1-thiophen-2-ylpentane-1,4-dione?
The canonical SMILES for 1-thiophen-2-ylpentane-1,4-dione is CC(=O)CCC(=O)c1cccs1.
What is the InChIKey of 1-thiophen-2-ylpentane-1,4-dione?
The InChIKey is MGGPWPWKYSAFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-7(10)4-5-8(11)9-3-2-6-12-9/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-thiophen-2-ylpentane-1,4-dione?
1-thiophen-2-ylpentane-1,4-dione has a molecular weight of 182.24 g/mol, XLogP of 2.30, 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-1,4-dione is sourced from PubChem (CID 2741853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).