2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione

C15H14O2S — CID 2802249

IUPAC2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione
SMILESCC(CC(=O)c1cccs1)C(=O)c1ccccc1
InChIInChI=1S/C15H14O2S/c1-11(10-13(16)14-8-5-9-18-14)15(17)12-6-3-2-4-7-12/h2-9,11H,10H2,1H3
InChIKeyRQJRVGFZUHRCPF-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.84
Rot. Bonds5

About 2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione

2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 2802249) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione
PubChem CID2802249
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione
SMILESCC(CC(=O)c1cccs1)C(=O)c1ccccc1
InChIInChI=1S/C15H14O2S/c1-11(10-13(16)14-8-5-9-18-14)15(17)12-6-3-2-4-7-12/h2-9,11H,10H2,1H3
InChIKeyRQJRVGFZUHRCPF-UHFFFAOYSA-N
XLogP3.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-thiophen-2-ylhexane-1,4-dione
CID 14866583
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
3-methyl-1-thiophen-2-ylpentan-1-one
CID 62621870
3-amino-4-methyl-1-thiophen-2-ylpentan-1-one
CID 116606438
3-methyl-1-thiophen-2-ylhexan-1-one
CID 62621869
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498
(2R)-2-amino-4-oxo-4-thiophen-2-ylbutanoic acid
CID 908362
(1-oxo-1-phenylpentan-2-yl) thiophene-2-carboxylate
CID 175494828
2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride
CID 71756870
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
1-thiophen-2-ylpropan-1-one
CID 26179

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione (CID 2802249) is 2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione is CC(CC(=O)c1cccs1)C(=O)c1ccccc1.
What is the InChIKey of 2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is RQJRVGFZUHRCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-11(10-13(16)14-8-5-9-18-14)15(17)12-6-3-2-4-7-12/h2-9,11H,10H2,1H3.
What are the key properties of 2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione?
2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 258.34 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 2802249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).