1-(2,5-difluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone

C13H12F2N2O2S — CID 111825181

IUPAC1-(2,5-difluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
SMILESCn1c(CO)cnc1SCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H12F2N2O2S/c1-17-9(6-18)5-16-13(17)20-7-12(19)10-4-8(14)2-3-11(10)15/h2-5,18H,6-7H2,1H3
InChIKeyDZESPMRJPIZIBJ-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.17
Rot. Bonds5

About 1-(2,5-difluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone

1-(2,5-difluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone (PubChem CID 111825181) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
PubChem CID111825181
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Name1-(2,5-difluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
SMILESCn1c(CO)cnc1SCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H12F2N2O2S/c1-17-9(6-18)5-16-13(17)20-7-12(19)10-4-8(14)2-3-11(10)15/h2-5,18H,6-7H2,1H3
InChIKeyDZESPMRJPIZIBJ-UHFFFAOYSA-N
XLogP2.17
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methylphenyl)ethanone
CID 111825191
1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
CID 111536909
1-(2,5-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7816351
1-(2,5-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanone
CID 62410882
2-[2-(2,5-difluorophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 17423376
1-(2,5-difluorophenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 17424140
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide
CID 66152095
1-(azetidin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
CID 66150442
[2-(2-chloroprop-2-enylsulfanyl)-3-methylimidazol-4-yl]methanol
CID 66150655
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 111825242
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone
CID 60779168
[2-(5-fluoropyrimidin-2-yl)sulfanyl-3-methylimidazol-4-yl]methanol
CID 104606281

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-(2,5-difluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone (CID 111825181) is 1-(2,5-difluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,5-difluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-(2,5-difluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone is Cn1c(CO)cnc1SCC(=O)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone?
The InChIKey is DZESPMRJPIZIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c1-17-9(6-18)5-16-13(17)20-7-12(19)10-4-8(14)2-3-11(10)15/h2-5,18H,6-7H2,1H3.
What are the key properties of 1-(2,5-difluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone?
1-(2,5-difluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone has a molecular weight of 298.31 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 111825181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).