3,5-dimethyl-2-(trifluoromethylsulfanyl)phenol

C9H9F3OS — CID 130768093

IUPAC3,5-dimethyl-2-(trifluoromethylsulfanyl)phenol
SMILESCc1cc(C)c(SC(F)(F)F)c(O)c1
InChIInChI=1S/C9H9F3OS/c1-5-3-6(2)8(7(13)4-5)14-9(10,11)12/h3-4,13H,1-2H3
InChIKeyLIRNFDWNKOVMID-UHFFFAOYSA-N
MW222.23 g/mol
LogP3.62
Rot. Bonds1

About 3,5-dimethyl-2-(trifluoromethylsulfanyl)phenol

3,5-dimethyl-2-(trifluoromethylsulfanyl)phenol (PubChem CID 130768093) has the molecular formula C9H9F3OS and a molecular weight of 222.23 g/mol. Its IUPAC name is 3,5-dimethyl-2-(trifluoromethylsulfanyl)phenol.

Molecular Properties

Compound Name3,5-dimethyl-2-(trifluoromethylsulfanyl)phenol
PubChem CID130768093
Molecular FormulaC9H9F3OS
Molecular Weight222.23 g/mol
Exact Mass222.03
IUPAC Name3,5-dimethyl-2-(trifluoromethylsulfanyl)phenol
SMILESCc1cc(C)c(SC(F)(F)F)c(O)c1
InChIInChI=1S/C9H9F3OS/c1-5-3-6(2)8(7(13)4-5)14-9(10,11)12/h3-4,13H,1-2H3
InChIKeyLIRNFDWNKOVMID-UHFFFAOYSA-N
XLogP3.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[5-hydroxy-3-methyl-2-(trifluoromethylsulfanyl)phenyl]boronic acid
CID 166080701
3,5-dimethyl-4-[2-(2,4,6-trimethylphenyl)propan-2-ylsulfanyl]phenol
CID 143067151
1,2,4,5-tetramethyl-3,6-bis(trifluoromethylsulfanyl)benzene
CID 118068053
2,4-dimethyl-1-(trifluoromethylsulfanyl)benzene;ethane
CID 143231440
2,3,6-trimethyl-4-(trifluoromethylsulfanyl)phenol
CID 135080191
methane;1,3,5-trimethyl-2-(2,4,6-trimethylphenyl)sulfanylbenzene
CID 159927452
2-methyl-2-(2,4,6-trimethylphenyl)sulfanylpropanoic acid
CID 82292262
2-(2-hydroxypropan-2-yl)-3,5-dimethylphenol
CID 117278445
methyl 5-cyano-3-hydroxy-2-(trifluoromethylsulfanyl)benzoate
CID 134647740
2,3-dimethyl-5-(trifluoromethyl)phenol
CID 130769403
5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134629398
2-iodo-5-methyl-3-(trifluoromethyl)phenol
CID 171835549

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(trifluoromethylsulfanyl)phenol?
The IUPAC name of 3,5-dimethyl-2-(trifluoromethylsulfanyl)phenol (CID 130768093) is 3,5-dimethyl-2-(trifluoromethylsulfanyl)phenol.
What is the SMILES notation for 3,5-dimethyl-2-(trifluoromethylsulfanyl)phenol?
The canonical SMILES for 3,5-dimethyl-2-(trifluoromethylsulfanyl)phenol is Cc1cc(C)c(SC(F)(F)F)c(O)c1.
What is the InChIKey of 3,5-dimethyl-2-(trifluoromethylsulfanyl)phenol?
The InChIKey is LIRNFDWNKOVMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3OS/c1-5-3-6(2)8(7(13)4-5)14-9(10,11)12/h3-4,13H,1-2H3.
What are the key properties of 3,5-dimethyl-2-(trifluoromethylsulfanyl)phenol?
3,5-dimethyl-2-(trifluoromethylsulfanyl)phenol has a molecular weight of 222.23 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(trifluoromethylsulfanyl)phenol is sourced from PubChem (CID 130768093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).