4-methylsulfanyl-2,3-bis(trifluoromethyl)phenol

C9H6F6OS — CID 119008895

IUPAC4-methylsulfanyl-2,3-bis(trifluoromethyl)phenol
SMILESCSc1ccc(O)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C9H6F6OS/c1-17-5-3-2-4(16)6(8(10,11)12)7(5)9(13,14)15/h2-3,16H,1H3
InChIKeyFKPCEXXZDAGBPG-UHFFFAOYSA-N
MW276.20 g/mol
LogP4.15
Rot. Bonds1

About 4-methylsulfanyl-2,3-bis(trifluoromethyl)phenol

4-methylsulfanyl-2,3-bis(trifluoromethyl)phenol (PubChem CID 119008895) has the molecular formula C9H6F6OS and a molecular weight of 276.20 g/mol. Its IUPAC name is 4-methylsulfanyl-2,3-bis(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-methylsulfanyl-2,3-bis(trifluoromethyl)phenol
PubChem CID119008895
Molecular FormulaC9H6F6OS
Molecular Weight276.20 g/mol
Exact Mass276.00
IUPAC Name4-methylsulfanyl-2,3-bis(trifluoromethyl)phenol
SMILESCSc1ccc(O)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C9H6F6OS/c1-17-5-3-2-4(16)6(8(10,11)12)7(5)9(13,14)15/h2-3,16H,1H3
InChIKeyFKPCEXXZDAGBPG-UHFFFAOYSA-N
XLogP4.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-3-(trifluoromethyl)benzene-1,4-diol
CID 143639383
4-fluoro-3-methyl-2-(trifluoromethyl)phenol
CID 171020836
4-methoxy-2,3-bis(trifluoromethyl)phenol
CID 22595244
2-fluoro-3-methylsulfanyl-6-(trifluoromethyl)phenol
CID 164893361
5-methylsulfanyl-2,3-bis(trifluoromethyl)phenol
CID 134639183
4-methylsulfanyl-3-(trifluoromethyl)pyridin-2-amine
CID 118248035
4-fluoro-2-methylsulfanylphenol
CID 13199340
4-hydroxy-2,3-bis(trifluoromethyl)benzamide
CID 118854529
ethane;3-methyl-2-(trifluoromethyl)phenol
CID 171645193
4-bromo-2-fluoro-3-(trifluoromethyl)phenol
CID 130881753
2-fluoro-7-methylsulfanyl-1-benzothiophen-4-ol
CID 130942183
ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate
CID 134639084

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2,3-bis(trifluoromethyl)phenol?
The IUPAC name of 4-methylsulfanyl-2,3-bis(trifluoromethyl)phenol (CID 119008895) is 4-methylsulfanyl-2,3-bis(trifluoromethyl)phenol.
What is the SMILES notation for 4-methylsulfanyl-2,3-bis(trifluoromethyl)phenol?
The canonical SMILES for 4-methylsulfanyl-2,3-bis(trifluoromethyl)phenol is CSc1ccc(O)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 4-methylsulfanyl-2,3-bis(trifluoromethyl)phenol?
The InChIKey is FKPCEXXZDAGBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6OS/c1-17-5-3-2-4(16)6(8(10,11)12)7(5)9(13,14)15/h2-3,16H,1H3.
What are the key properties of 4-methylsulfanyl-2,3-bis(trifluoromethyl)phenol?
4-methylsulfanyl-2,3-bis(trifluoromethyl)phenol has a molecular weight of 276.20 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2,3-bis(trifluoromethyl)phenol is sourced from PubChem (CID 119008895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).