3-methyl-1-thiophen-2-ylhexane-1,4-dione

C11H14O2S — CID 14866583

IUPAC3-methyl-1-thiophen-2-ylhexane-1,4-dione
SMILESCCC(=O)C(C)CC(=O)c1cccs1
InChIInChI=1S/C11H14O2S/c1-3-9(12)8(2)7-10(13)11-5-4-6-14-11/h4-6,8H,3,7H2,1-2H3
InChIKeyCQBMAWRNFFLPNN-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.94
Rot. Bonds5

About 3-methyl-1-thiophen-2-ylhexane-1,4-dione

3-methyl-1-thiophen-2-ylhexane-1,4-dione (PubChem CID 14866583) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 3-methyl-1-thiophen-2-ylhexane-1,4-dione.

Molecular Properties

Compound Name3-methyl-1-thiophen-2-ylhexane-1,4-dione
PubChem CID14866583
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name3-methyl-1-thiophen-2-ylhexane-1,4-dione
SMILESCCC(=O)C(C)CC(=O)c1cccs1
InChIInChI=1S/C11H14O2S/c1-3-9(12)8(2)7-10(13)11-5-4-6-14-11/h4-6,8H,3,7H2,1-2H3
InChIKeyCQBMAWRNFFLPNN-UHFFFAOYSA-N
XLogP2.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-thiophen-2-ylpentan-1-one
CID 62621870
1-thiophen-2-ylpropan-1-one
CID 26179
2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione
CID 2802249
3-methyl-1-thiophen-2-ylhexan-1-one
CID 62621869
3-amino-4-methyl-1-thiophen-2-ylpentan-1-one
CID 116606438
(2R)-2-amino-4-oxo-4-thiophen-2-ylbutanoic acid
CID 908362
3-methyl-N-(2-oxo-2-thiophen-2-ylethyl)butanamide
CID 94259803
(2R)-2-methoxy-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]propanamide
CID 97240926
2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride
CID 71756870
4-amino-1-thiophen-2-ylpentan-1-one
CID 116571816
2-(2-methylbutylsulfanyl)-1-thiophen-2-ylethanone
CID 107752740
2-[butan-2-yl(ethyl)amino]-1-thiophen-2-ylethanone
CID 43795972

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-thiophen-2-ylhexane-1,4-dione?
The IUPAC name of 3-methyl-1-thiophen-2-ylhexane-1,4-dione (CID 14866583) is 3-methyl-1-thiophen-2-ylhexane-1,4-dione.
What is the SMILES notation for 3-methyl-1-thiophen-2-ylhexane-1,4-dione?
The canonical SMILES for 3-methyl-1-thiophen-2-ylhexane-1,4-dione is CCC(=O)C(C)CC(=O)c1cccs1.
What is the InChIKey of 3-methyl-1-thiophen-2-ylhexane-1,4-dione?
The InChIKey is CQBMAWRNFFLPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-3-9(12)8(2)7-10(13)11-5-4-6-14-11/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 3-methyl-1-thiophen-2-ylhexane-1,4-dione?
3-methyl-1-thiophen-2-ylhexane-1,4-dione has a molecular weight of 210.30 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-thiophen-2-ylhexane-1,4-dione is sourced from PubChem (CID 14866583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).