1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one

C13H12F2N2OS — CID 43412464

IUPAC1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
SMILESCC(Sc1nccn1C)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H12F2N2OS/c1-8(19-13-16-5-6-17(13)2)12(18)9-3-4-10(14)11(15)7-9/h3-8H,1-2H3
InChIKeyUKYBYLSOIVLSIL-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.06
Rot. Bonds4

About 1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one

1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one (PubChem CID 43412464) has the molecular formula C13H12F2N2OS and a molecular weight of 282.32 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
PubChem CID43412464
Molecular FormulaC13H12F2N2OS
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Name1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
SMILESCC(Sc1nccn1C)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H12F2N2OS/c1-8(19-13-16-5-6-17(13)2)12(18)9-3-4-10(14)11(15)7-9/h3-8H,1-2H3
InChIKeyUKYBYLSOIVLSIL-UHFFFAOYSA-N
XLogP3.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 51681969
(2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 40529347
(2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 40608607
(2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
CID 2465010
1-(3,4-difluorophenyl)-2-(4-fluorophenyl)sulfanylpropan-1-one
CID 43218364
1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one
CID 62408787
2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one
CID 18076158
1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4814043
(2R)-1-(3,4-difluorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2466941
1-(3,4-difluorophenyl)-2-(4-methylphenyl)sulfanylpropan-1-one
CID 43218651
1-(3,4-difluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4787755
2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 61341373

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one (CID 43412464) is 1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one is CC(Sc1nccn1C)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one?
The InChIKey is UKYBYLSOIVLSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2OS/c1-8(19-13-16-5-6-17(13)2)12(18)9-3-4-10(14)11(15)7-9/h3-8H,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one?
1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one has a molecular weight of 282.32 g/mol, XLogP of 3.06, 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-methylimidazol-2-yl)sulfanylpropan-1-one is sourced from PubChem (CID 43412464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).