2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone

C13H12FNO2S — CID 9457338

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCc1nc(SCC(=O)c2ccc(F)cc2)oc1C
InChIInChI=1S/C13H12FNO2S/c1-8-9(2)17-13(15-8)18-7-12(16)10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3
InChIKeyXLXYQIBCVJFJNR-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.41
Rot. Bonds4

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone (PubChem CID 9457338) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
PubChem CID9457338
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCc1nc(SCC(=O)c2ccc(F)cc2)oc1C
InChIInChI=1S/C13H12FNO2S/c1-8-9(2)17-13(15-8)18-7-12(16)10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3
InChIKeyXLXYQIBCVJFJNR-UHFFFAOYSA-N
XLogP3.41
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone (CID 9457338) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone is Cc1nc(SCC(=O)c2ccc(F)cc2)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone?
The InChIKey is XLXYQIBCVJFJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c1-8-9(2)17-13(15-8)18-7-12(16)10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone has a molecular weight of 265.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 9457338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).