1-(4-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone

C12H11FN2OS — CID 684921

IUPAC1-(4-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H11FN2OS/c1-15-7-6-14-12(15)17-8-11(16)9-2-4-10(13)5-3-9/h2-7H,8H2,1H3
InChIKeyWVXJVYRMYATEFO-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.53
Rot. Bonds4

About 1-(4-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone

1-(4-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone (PubChem CID 684921) has the molecular formula C12H11FN2OS and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
PubChem CID684921
Molecular FormulaC12H11FN2OS
Molecular Weight250.30 g/mol
Exact Mass250.06
IUPAC Name1-(4-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H11FN2OS/c1-15-7-6-14-12(15)17-8-11(16)9-2-4-10(13)5-3-9/h2-7H,8H2,1H3
InChIKeyWVXJVYRMYATEFO-UHFFFAOYSA-N
XLogP2.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone (CID 684921) is 1-(4-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone is Cn1ccnc1SCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The InChIKey is WVXJVYRMYATEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2OS/c1-15-7-6-14-12(15)17-8-11(16)9-2-4-10(13)5-3-9/h2-7H,8H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
1-(4-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone has a molecular weight of 250.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 684921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).