1-(3,4-difluorophenyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone

C17H12F2N2OS — CID 33361921

IUPAC1-(3,4-difluorophenyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone
SMILESO=C(CSc1nccn1-c1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H12F2N2OS/c18-14-7-6-12(10-15(14)19)16(22)11-23-17-20-8-9-21(17)13-4-2-1-3-5-13/h1-10H,11H2
InChIKeyMSMLHBBBHNGPRO-UHFFFAOYSA-N
MW330.36 g/mol
LogP4.13
Rot. Bonds5

About 1-(3,4-difluorophenyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone

1-(3,4-difluorophenyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone (PubChem CID 33361921) has the molecular formula C17H12F2N2OS and a molecular weight of 330.36 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone
PubChem CID33361921
Molecular FormulaC17H12F2N2OS
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name1-(3,4-difluorophenyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone
SMILESO=C(CSc1nccn1-c1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H12F2N2OS/c18-14-7-6-12(10-15(14)19)16(22)11-23-17-20-8-9-21(17)13-4-2-1-3-5-13/h1-10H,11H2
InChIKeyMSMLHBBBHNGPRO-UHFFFAOYSA-N
XLogP4.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone (CID 33361921) is 1-(3,4-difluorophenyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone is O=C(CSc1nccn1-c1ccccc1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone?
The InChIKey is MSMLHBBBHNGPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2OS/c18-14-7-6-12(10-15(14)19)16(22)11-23-17-20-8-9-21(17)13-4-2-1-3-5-13/h1-10H,11H2.
What are the key properties of 1-(3,4-difluorophenyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone?
1-(3,4-difluorophenyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone has a molecular weight of 330.36 g/mol, XLogP of 4.13, 5 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-phenylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 33361921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).