2-(3,5-difluoro-4-methylthiophen-2-yl)-1-phenylethanone

C13H10F2OS — CID 22747228

IUPAC2-(3,5-difluoro-4-methylthiophen-2-yl)-1-phenylethanone
SMILESCc1c(F)sc(CC(=O)c2ccccc2)c1F
InChIInChI=1S/C13H10F2OS/c1-8-12(14)11(17-13(8)15)7-10(16)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyQUUPLBBQCZBNBG-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.76
Rot. Bonds3

About 2-(3,5-difluoro-4-methylthiophen-2-yl)-1-phenylethanone

2-(3,5-difluoro-4-methylthiophen-2-yl)-1-phenylethanone (PubChem CID 22747228) has the molecular formula C13H10F2OS and a molecular weight of 252.28 g/mol. Its IUPAC name is 2-(3,5-difluoro-4-methylthiophen-2-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(3,5-difluoro-4-methylthiophen-2-yl)-1-phenylethanone
PubChem CID22747228
Molecular FormulaC13H10F2OS
Molecular Weight252.28 g/mol
Exact Mass252.04
IUPAC Name2-(3,5-difluoro-4-methylthiophen-2-yl)-1-phenylethanone
SMILESCc1c(F)sc(CC(=O)c2ccccc2)c1F
InChIInChI=1S/C13H10F2OS/c1-8-12(14)11(17-13(8)15)7-10(16)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyQUUPLBBQCZBNBG-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluoro-2-methylphenyl)-1-phenylethanone
CID 114347156
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-phenylethanone;hydrobromide
CID 174879579
2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone
CID 58611626
2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]-1-phenylethanone bromide
CID 68851880
1-phenyl(111C)propan-1-one
CID 11159350
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-phenylethanone
CID 63198918
4-methyl-1-phenylpent-4-ene-1,3-dione
CID 15683513
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
2-(5-methyl-1-benzothiophen-3-yl)-1-phenylethanone
CID 14288885
2-(5-chloro-3,4-dimethylcyclopenta-1,3-dien-1-yl)-1-phenylethanone
CID 68552482

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-4-methylthiophen-2-yl)-1-phenylethanone?
The IUPAC name of 2-(3,5-difluoro-4-methylthiophen-2-yl)-1-phenylethanone (CID 22747228) is 2-(3,5-difluoro-4-methylthiophen-2-yl)-1-phenylethanone.
What is the SMILES notation for 2-(3,5-difluoro-4-methylthiophen-2-yl)-1-phenylethanone?
The canonical SMILES for 2-(3,5-difluoro-4-methylthiophen-2-yl)-1-phenylethanone is Cc1c(F)sc(CC(=O)c2ccccc2)c1F.
What is the InChIKey of 2-(3,5-difluoro-4-methylthiophen-2-yl)-1-phenylethanone?
The InChIKey is QUUPLBBQCZBNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2OS/c1-8-12(14)11(17-13(8)15)7-10(16)9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 2-(3,5-difluoro-4-methylthiophen-2-yl)-1-phenylethanone?
2-(3,5-difluoro-4-methylthiophen-2-yl)-1-phenylethanone has a molecular weight of 252.28 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-4-methylthiophen-2-yl)-1-phenylethanone is sourced from PubChem (CID 22747228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).