1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole

C13H11F3N2O2S2 — CID 154773649

IUPAC1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole
SMILESO=S(=O)(c1ccc(Sc2nccn2C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C13H11F3N2O2S2/c14-13(15,16)22(19,20)11-5-3-10(4-6-11)21-12-17-7-8-18(12)9-1-2-9/h3-9H,1-2H2
InChIKeyOGUMNSRACHQHSX-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.66
Rot. Bonds4

About 1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole

1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole (PubChem CID 154773649) has the molecular formula C13H11F3N2O2S2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole.

Molecular Properties

Compound Name1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole
PubChem CID154773649
Molecular FormulaC13H11F3N2O2S2
Molecular Weight348.37 g/mol
Exact Mass348.02
IUPAC Name1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole
SMILESO=S(=O)(c1ccc(Sc2nccn2C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C13H11F3N2O2S2/c14-13(15,16)22(19,20)11-5-3-10(4-6-11)21-12-17-7-8-18(12)9-1-2-9/h3-9H,1-2H2
InChIKeyOGUMNSRACHQHSX-UHFFFAOYSA-N
XLogP3.66
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole?
The IUPAC name of 1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole (CID 154773649) is 1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole.
What is the SMILES notation for 1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole?
The canonical SMILES for 1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole is O=S(=O)(c1ccc(Sc2nccn2C2CC2)cc1)C(F)(F)F.
What is the InChIKey of 1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole?
The InChIKey is OGUMNSRACHQHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S2/c14-13(15,16)22(19,20)11-5-3-10(4-6-11)21-12-17-7-8-18(12)9-1-2-9/h3-9H,1-2H2.
What are the key properties of 1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole?
1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole has a molecular weight of 348.37 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole is sourced from PubChem (CID 154773649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).