1-(2,4-difluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one

C12H10F2N2OS — CID 113244398

IUPAC1-(2,4-difluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one
SMILESCC(Sc1ncc[nH]1)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H10F2N2OS/c1-7(18-12-15-4-5-16-12)11(17)9-3-2-8(13)6-10(9)14/h2-7H,1H3,(H,15,16)
InChIKeyYDNRMWLMLDJQPP-UHFFFAOYSA-N
MW268.29 g/mol
LogP3.05
Rot. Bonds4

About 1-(2,4-difluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one

1-(2,4-difluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one (PubChem CID 113244398) has the molecular formula C12H10F2N2OS and a molecular weight of 268.29 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one
PubChem CID113244398
Molecular FormulaC12H10F2N2OS
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name1-(2,4-difluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one
SMILESCC(Sc1ncc[nH]1)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H10F2N2OS/c1-7(18-12-15-4-5-16-12)11(17)9-3-2-8(13)6-10(9)14/h2-7H,1H3,(H,15,16)
InChIKeyYDNRMWLMLDJQPP-UHFFFAOYSA-N
XLogP3.05
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one?
The IUPAC name of 1-(2,4-difluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one (CID 113244398) is 1-(2,4-difluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one is CC(Sc1ncc[nH]1)C(=O)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one?
The InChIKey is YDNRMWLMLDJQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2OS/c1-7(18-12-15-4-5-16-12)11(17)9-3-2-8(13)6-10(9)14/h2-7H,1H3,(H,15,16).
What are the key properties of 1-(2,4-difluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one?
1-(2,4-difluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one has a molecular weight of 268.29 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one is sourced from PubChem (CID 113244398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).