2-methyl-3-[2-(trifluoromethylsulfonyl)phenyl]sulfanylpropan-1-ol

C11H13F3O3S2 — CID 66007815

IUPAC2-methyl-3-[2-(trifluoromethylsulfonyl)phenyl]sulfanylpropan-1-ol
SMILESCC(CO)CSc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F3O3S2/c1-8(6-15)7-18-9-4-2-3-5-10(9)19(16,17)11(12,13)14/h2-5,8,15H,6-7H2,1H3
InChIKeyHVXMBITUYHRLIE-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.70
Rot. Bonds5

About 2-methyl-3-[2-(trifluoromethylsulfonyl)phenyl]sulfanylpropan-1-ol

2-methyl-3-[2-(trifluoromethylsulfonyl)phenyl]sulfanylpropan-1-ol (PubChem CID 66007815) has the molecular formula C11H13F3O3S2 and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-methyl-3-[2-(trifluoromethylsulfonyl)phenyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-methyl-3-[2-(trifluoromethylsulfonyl)phenyl]sulfanylpropan-1-ol
PubChem CID66007815
Molecular FormulaC11H13F3O3S2
Molecular Weight314.35 g/mol
Exact Mass314.03
IUPAC Name2-methyl-3-[2-(trifluoromethylsulfonyl)phenyl]sulfanylpropan-1-ol
SMILESCC(CO)CSc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F3O3S2/c1-8(6-15)7-18-9-4-2-3-5-10(9)19(16,17)11(12,13)14/h2-5,8,15H,6-7H2,1H3
InChIKeyHVXMBITUYHRLIE-UHFFFAOYSA-N
XLogP2.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-3-[2-(trifluoromethylsulfonyl)phenyl]sulfanylpropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(trifluoromethylsulfonyl)phenyl]sulfanylpropan-1-ol?
The IUPAC name of 2-methyl-3-[2-(trifluoromethylsulfonyl)phenyl]sulfanylpropan-1-ol (CID 66007815) is 2-methyl-3-[2-(trifluoromethylsulfonyl)phenyl]sulfanylpropan-1-ol.
What is the SMILES notation for 2-methyl-3-[2-(trifluoromethylsulfonyl)phenyl]sulfanylpropan-1-ol?
The canonical SMILES for 2-methyl-3-[2-(trifluoromethylsulfonyl)phenyl]sulfanylpropan-1-ol is CC(CO)CSc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-methyl-3-[2-(trifluoromethylsulfonyl)phenyl]sulfanylpropan-1-ol?
The InChIKey is HVXMBITUYHRLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3S2/c1-8(6-15)7-18-9-4-2-3-5-10(9)19(16,17)11(12,13)14/h2-5,8,15H,6-7H2,1H3.
What are the key properties of 2-methyl-3-[2-(trifluoromethylsulfonyl)phenyl]sulfanylpropan-1-ol?
2-methyl-3-[2-(trifluoromethylsulfonyl)phenyl]sulfanylpropan-1-ol has a molecular weight of 314.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(trifluoromethylsulfonyl)phenyl]sulfanylpropan-1-ol is sourced from PubChem (CID 66007815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).