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

C12H10F2N2OS — CID 2800915

IUPAC1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H10F2N2OS/c1-16-5-4-15-12(16)18-7-11(17)8-2-3-9(13)10(14)6-8/h2-6H,7H2,1H3
InChIKeyZZFVQFSMIHZUCE-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.67
Rot. Bonds4

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

1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone (PubChem CID 2800915) has the molecular formula C12H10F2N2OS and a molecular weight of 268.29 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
PubChem CID2800915
Molecular FormulaC12H10F2N2OS
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H10F2N2OS/c1-16-5-4-15-12(16)18-7-11(17)8-2-3-9(13)10(14)6-8/h2-6H,7H2,1H3
InChIKeyZZFVQFSMIHZUCE-UHFFFAOYSA-N
XLogP2.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.67
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-methylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone (CID 2800915) is 1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone is Cn1ccnc1SCC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The InChIKey is ZZFVQFSMIHZUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2OS/c1-16-5-4-15-12(16)18-7-11(17)8-2-3-9(13)10(14)6-8/h2-6H,7H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone has a molecular weight of 268.29 g/mol, XLogP of 2.67, 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)sulfanylethanone is sourced from PubChem (CID 2800915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).