1-[5-(2,4-dimethylphenyl)sulfanylfuran-2-yl]ethanone

C14H14O2S — CID 104651875

IUPAC1-[5-(2,4-dimethylphenyl)sulfanylfuran-2-yl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(C)cc2C)o1
InChIInChI=1S/C14H14O2S/c1-9-4-6-13(10(2)8-9)17-14-7-5-12(16-14)11(3)15/h4-8H,1-3H3
InChIKeyOHYAWYDUANQKBQ-UHFFFAOYSA-N
MW246.33 g/mol
LogP4.25
Rot. Bonds3

About 1-[5-(2,4-dimethylphenyl)sulfanylfuran-2-yl]ethanone

1-[5-(2,4-dimethylphenyl)sulfanylfuran-2-yl]ethanone (PubChem CID 104651875) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-[5-(2,4-dimethylphenyl)sulfanylfuran-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2,4-dimethylphenyl)sulfanylfuran-2-yl]ethanone
PubChem CID104651875
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name1-[5-(2,4-dimethylphenyl)sulfanylfuran-2-yl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(C)cc2C)o1
InChIInChI=1S/C14H14O2S/c1-9-4-6-13(10(2)8-9)17-14-7-5-12(16-14)11(3)15/h4-8H,1-3H3
InChIKeyOHYAWYDUANQKBQ-UHFFFAOYSA-N
XLogP4.25
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-dimethylphenyl)sulfanylfuran-2-yl]ethanone?
The IUPAC name of 1-[5-(2,4-dimethylphenyl)sulfanylfuran-2-yl]ethanone (CID 104651875) is 1-[5-(2,4-dimethylphenyl)sulfanylfuran-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2,4-dimethylphenyl)sulfanylfuran-2-yl]ethanone?
The canonical SMILES for 1-[5-(2,4-dimethylphenyl)sulfanylfuran-2-yl]ethanone is CC(=O)c1ccc(Sc2ccc(C)cc2C)o1.
What is the InChIKey of 1-[5-(2,4-dimethylphenyl)sulfanylfuran-2-yl]ethanone?
The InChIKey is OHYAWYDUANQKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S/c1-9-4-6-13(10(2)8-9)17-14-7-5-12(16-14)11(3)15/h4-8H,1-3H3.
What are the key properties of 1-[5-(2,4-dimethylphenyl)sulfanylfuran-2-yl]ethanone?
1-[5-(2,4-dimethylphenyl)sulfanylfuran-2-yl]ethanone has a molecular weight of 246.33 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-dimethylphenyl)sulfanylfuran-2-yl]ethanone is sourced from PubChem (CID 104651875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).