2,4-dimethylthiophen-3-one

C6H8OS — CID 11105386

IUPAC2,4-dimethylthiophen-3-one
SMILESCC1=CSC(C)C1=O
InChIInChI=1S/C6H8OS/c1-4-3-8-5(2)6(4)7/h3,5H,1-2H3
InChIKeyNLPDPSDFHPKODC-UHFFFAOYSA-N
MW128.20 g/mol
LogP1.59
Rot. Bonds

About 2,4-dimethylthiophen-3-one

2,4-dimethylthiophen-3-one (PubChem CID 11105386) has the molecular formula C6H8OS and a molecular weight of 128.20 g/mol. Its IUPAC name is 2,4-dimethylthiophen-3-one.

Molecular Properties

Compound Name2,4-dimethylthiophen-3-one
PubChem CID11105386
Molecular FormulaC6H8OS
Molecular Weight128.20 g/mol
Exact Mass128.03
IUPAC Name2,4-dimethylthiophen-3-one
SMILESCC1=CSC(C)C1=O
InChIInChI=1S/C6H8OS/c1-4-3-8-5(2)6(4)7/h3,5H,1-2H3
InChIKeyNLPDPSDFHPKODC-UHFFFAOYSA-N
XLogP1.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylthiophen-3-one?
The IUPAC name of 2,4-dimethylthiophen-3-one (CID 11105386) is 2,4-dimethylthiophen-3-one.
What is the SMILES notation for 2,4-dimethylthiophen-3-one?
The canonical SMILES for 2,4-dimethylthiophen-3-one is CC1=CSC(C)C1=O.
What is the InChIKey of 2,4-dimethylthiophen-3-one?
The InChIKey is NLPDPSDFHPKODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS/c1-4-3-8-5(2)6(4)7/h3,5H,1-2H3.
What are the key properties of 2,4-dimethylthiophen-3-one?
2,4-dimethylthiophen-3-one has a molecular weight of 128.20 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylthiophen-3-one is sourced from PubChem (CID 11105386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).