2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol

C9H6F6OS — CID 134639205

IUPAC2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol
SMILESCSc1c(C(F)(F)F)ccc(C(F)(F)F)c1O
InChIInChI=1S/C9H6F6OS/c1-17-7-5(9(13,14)15)3-2-4(6(7)16)8(10,11)12/h2-3,16H,1H3
InChIKeyCIBQDMWWHUTFGJ-UHFFFAOYSA-N
MW276.20 g/mol
LogP4.15
Rot. Bonds1

About 2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol

2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol (PubChem CID 134639205) has the molecular formula C9H6F6OS and a molecular weight of 276.20 g/mol. Its IUPAC name is 2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol
PubChem CID134639205
Molecular FormulaC9H6F6OS
Molecular Weight276.20 g/mol
Exact Mass276.00
IUPAC Name2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol
SMILESCSc1c(C(F)(F)F)ccc(C(F)(F)F)c1O
InChIInChI=1S/C9H6F6OS/c1-17-7-5(9(13,14)15)3-2-4(6(7)16)8(10,11)12/h2-3,16H,1H3
InChIKeyCIBQDMWWHUTFGJ-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-methylsulfanyl-6-(trifluoromethyl)phenol
CID 164893361
6-carboxy-2-methylsulfanyl-3-(trifluoromethyl)phenolate
CID 150530848
4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoic acid
CID 142726852
3-methoxy-6-(trifluoromethyl)benzene-1,2-diol
CID 84675773
3-methylsulfanyl-4-(trifluoromethyl)-1H-indol-2-ol
CID 141018428
1-ethyl-2-methylsulfanyl-3,4-bis(trifluoromethyl)benzene
CID 135742843
1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one
CID 166640850
2-methyl-6-(trifluoromethyl)phenol
CID 14672062
2-fluoro-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene
CID 166641351
2-fluoro-3-hydroxy-4-(trifluoromethyl)benzaldehyde
CID 146035323
1,2-dimethyl-3-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]benzene
CID 123454793
3-bromo-2,6-bis(trifluoromethyl)phenol
CID 118997062

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol?
The IUPAC name of 2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol (CID 134639205) is 2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol.
What is the SMILES notation for 2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol?
The canonical SMILES for 2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol is CSc1c(C(F)(F)F)ccc(C(F)(F)F)c1O.
What is the InChIKey of 2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol?
The InChIKey is CIBQDMWWHUTFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6OS/c1-17-7-5(9(13,14)15)3-2-4(6(7)16)8(10,11)12/h2-3,16H,1H3.
What are the key properties of 2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol?
2-methylsulfanyl-3,6-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 2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol is sourced from PubChem (CID 134639205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).