1-(3,4-difluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)propan-1-one

C12H9F2NO2S — CID 106923965

IUPAC1-(3,4-difluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)propan-1-one
SMILESCC(Sc1ncco1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H9F2NO2S/c1-7(18-12-15-4-5-17-12)11(16)8-2-3-9(13)10(14)6-8/h2-7H,1H3
InChIKeyIHGILHAABYPNTQ-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.32
Rot. Bonds4

About 1-(3,4-difluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)propan-1-one

1-(3,4-difluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)propan-1-one (PubChem CID 106923965) has the molecular formula C12H9F2NO2S and a molecular weight of 269.27 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)propan-1-one
PubChem CID106923965
Molecular FormulaC12H9F2NO2S
Molecular Weight269.27 g/mol
Exact Mass269.03
IUPAC Name1-(3,4-difluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)propan-1-one
SMILESCC(Sc1ncco1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H9F2NO2S/c1-7(18-12-15-4-5-17-12)11(16)8-2-3-9(13)10(14)6-8/h2-7H,1H3
InChIKeyIHGILHAABYPNTQ-UHFFFAOYSA-N
XLogP3.32
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,6-Difluoro-3-methylphenyl)methylsulfinyl]-1,3-oxazole
CID 67022440
2-[(2,6-Difluorophenyl)methylsulfanyl]-1,3-oxazole
CID 67022476
2-[(2,6-Difluoro-3-methylphenyl)methylsulfanyl]-1,3-oxazole
CID 67022564
2-[(2,5-Difluorophenyl)methylsulfinyl]-1,3-oxazole
CID 67022566
2-[(2,6-Difluoro-3-methylphenyl)methylsulfonyl]-1,3-oxazole
CID 67022678
2-[(2,6-Difluorophenyl)methylsulfinyl]-1,3-oxazole
CID 67022683
2-[(2,6-Difluorophenyl)methylsulfonyl]-1,3-oxazole
CID 67022707
2-[(2,5-Difluorophenyl)methylsulfonyl]-1,3-oxazole
CID 67022731
2-[(2,5-Difluorophenyl)methylsulfanyl]-1,3-oxazole
CID 67022830
(E)-1-(4-fluorophenyl)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]prop-2-en-1-one
CID 129175087
1-(2,4-Difluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 103520139
1-(2,5-Difluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 103520140

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)propan-1-one?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)propan-1-one (CID 106923965) is 1-(3,4-difluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)propan-1-one is CC(Sc1ncco1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)propan-1-one?
The InChIKey is IHGILHAABYPNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO2S/c1-7(18-12-15-4-5-17-12)11(16)8-2-3-9(13)10(14)6-8/h2-7H,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)propan-1-one?
1-(3,4-difluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)propan-1-one has a molecular weight of 269.27 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)propan-1-one is sourced from PubChem (CID 106923965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).