1,1,1-trifluoro-3-(2-methylsulfanylimidazol-1-yl)propan-2-ol

C7H9F3N2OS — CID 86792602

IUPAC1,1,1-trifluoro-3-(2-methylsulfanylimidazol-1-yl)propan-2-ol
SMILESCSc1nccn1CC(O)C(F)(F)F
InChIInChI=1S/C7H9F3N2OS/c1-14-6-11-2-3-12(6)4-5(13)7(8,9)10/h2-3,5,13H,4H2,1H3
InChIKeyCBKWUYIYQNDXJE-UHFFFAOYSA-N
MW226.22 g/mol
LogP1.53
Rot. Bonds3

About 1,1,1-trifluoro-3-(2-methylsulfanylimidazol-1-yl)propan-2-ol

1,1,1-trifluoro-3-(2-methylsulfanylimidazol-1-yl)propan-2-ol (PubChem CID 86792602) has the molecular formula C7H9F3N2OS and a molecular weight of 226.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(2-methylsulfanylimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(2-methylsulfanylimidazol-1-yl)propan-2-ol
PubChem CID86792602
Molecular FormulaC7H9F3N2OS
Molecular Weight226.22 g/mol
Exact Mass226.04
IUPAC Name1,1,1-trifluoro-3-(2-methylsulfanylimidazol-1-yl)propan-2-ol
SMILESCSc1nccn1CC(O)C(F)(F)F
InChIInChI=1S/C7H9F3N2OS/c1-14-6-11-2-3-12(6)4-5(13)7(8,9)10/h2-3,5,13H,4H2,1H3
InChIKeyCBKWUYIYQNDXJE-UHFFFAOYSA-N
XLogP1.53
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(2-methylsulfanylimidazol-1-yl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(2-methylsulfanylimidazol-1-yl)propan-2-ol (CID 86792602) is 1,1,1-trifluoro-3-(2-methylsulfanylimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(2-methylsulfanylimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(2-methylsulfanylimidazol-1-yl)propan-2-ol is CSc1nccn1CC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(2-methylsulfanylimidazol-1-yl)propan-2-ol?
The InChIKey is CBKWUYIYQNDXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2OS/c1-14-6-11-2-3-12(6)4-5(13)7(8,9)10/h2-3,5,13H,4H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(2-methylsulfanylimidazol-1-yl)propan-2-ol?
1,1,1-trifluoro-3-(2-methylsulfanylimidazol-1-yl)propan-2-ol has a molecular weight of 226.22 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(2-methylsulfanylimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 86792602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).