2,3,6-trimethyl-4-(trifluoromethylsulfanyl)phenol

C10H11F3OS — CID 135080191

IUPAC2,3,6-trimethyl-4-(trifluoromethylsulfanyl)phenol
SMILESCc1cc(SC(F)(F)F)c(C)c(C)c1O
InChIInChI=1S/C10H11F3OS/c1-5-4-8(15-10(11,12)13)6(2)7(3)9(5)14/h4,14H,1-3H3
InChIKeyXKFRIOSSBAVMHP-UHFFFAOYSA-N
MW236.26 g/mol
LogP3.93
Rot. Bonds1

About 2,3,6-trimethyl-4-(trifluoromethylsulfanyl)phenol

2,3,6-trimethyl-4-(trifluoromethylsulfanyl)phenol (PubChem CID 135080191) has the molecular formula C10H11F3OS and a molecular weight of 236.26 g/mol. Its IUPAC name is 2,3,6-trimethyl-4-(trifluoromethylsulfanyl)phenol.

Molecular Properties

Compound Name2,3,6-trimethyl-4-(trifluoromethylsulfanyl)phenol
PubChem CID135080191
Molecular FormulaC10H11F3OS
Molecular Weight236.26 g/mol
Exact Mass236.05
IUPAC Name2,3,6-trimethyl-4-(trifluoromethylsulfanyl)phenol
SMILESCc1cc(SC(F)(F)F)c(C)c(C)c1O
InChIInChI=1S/C10H11F3OS/c1-5-4-8(15-10(11,12)13)6(2)7(3)9(5)14/h4,14H,1-3H3
InChIKeyXKFRIOSSBAVMHP-UHFFFAOYSA-N
XLogP3.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,3,6-trimethyl-4-(trifluoromethylsulfanyl)phenol 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 2,3,6-trimethyl-4-(trifluoromethylsulfanyl)phenol?
The IUPAC name of 2,3,6-trimethyl-4-(trifluoromethylsulfanyl)phenol (CID 135080191) is 2,3,6-trimethyl-4-(trifluoromethylsulfanyl)phenol.
What is the SMILES notation for 2,3,6-trimethyl-4-(trifluoromethylsulfanyl)phenol?
The canonical SMILES for 2,3,6-trimethyl-4-(trifluoromethylsulfanyl)phenol is Cc1cc(SC(F)(F)F)c(C)c(C)c1O.
What is the InChIKey of 2,3,6-trimethyl-4-(trifluoromethylsulfanyl)phenol?
The InChIKey is XKFRIOSSBAVMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3OS/c1-5-4-8(15-10(11,12)13)6(2)7(3)9(5)14/h4,14H,1-3H3.
What are the key properties of 2,3,6-trimethyl-4-(trifluoromethylsulfanyl)phenol?
2,3,6-trimethyl-4-(trifluoromethylsulfanyl)phenol has a molecular weight of 236.26 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-4-(trifluoromethylsulfanyl)phenol is sourced from PubChem (CID 135080191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).