1-[4-(difluoromethoxy)phenyl]-2-(1-methylimidazol-2-yl)sulfanylethanone

C13H12F2N2O2S — CID 3347538

IUPAC1-[4-(difluoromethoxy)phenyl]-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H12F2N2O2S/c1-17-7-6-16-13(17)20-8-11(18)9-2-4-10(5-3-9)19-12(14)15/h2-7,12H,8H2,1H3
InChIKeyWDWAZMOJLVSTHF-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.00
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-2-(1-methylimidazol-2-yl)sulfanylethanone

1-[4-(difluoromethoxy)phenyl]-2-(1-methylimidazol-2-yl)sulfanylethanone (PubChem CID 3347538) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-(1-methylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-(1-methylimidazol-2-yl)sulfanylethanone
PubChem CID3347538
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H12F2N2O2S/c1-17-7-6-16-13(17)20-8-11(18)9-2-4-10(5-3-9)19-12(14)15/h2-7,12H,8H2,1H3
InChIKeyWDWAZMOJLVSTHF-UHFFFAOYSA-N
XLogP3.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(difluoromethoxy)phenyl]-2-(1-methylimidazol-2-yl)sulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-(1-methylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-(1-methylimidazol-2-yl)sulfanylethanone (CID 3347538) is 1-[4-(difluoromethoxy)phenyl]-2-(1-methylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-(1-methylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-(1-methylimidazol-2-yl)sulfanylethanone is Cn1ccnc1SCC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-(1-methylimidazol-2-yl)sulfanylethanone?
The InChIKey is WDWAZMOJLVSTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c1-17-7-6-16-13(17)20-8-11(18)9-2-4-10(5-3-9)19-12(14)15/h2-7,12H,8H2,1H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-(1-methylimidazol-2-yl)sulfanylethanone?
1-[4-(difluoromethoxy)phenyl]-2-(1-methylimidazol-2-yl)sulfanylethanone has a molecular weight of 298.31 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-(1-methylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 3347538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).