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

C9H6F6OS — CID 134639183

IUPAC5-methylsulfanyl-2,3-bis(trifluoromethyl)phenol
SMILESCSc1cc(O)c(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C9H6F6OS/c1-17-4-2-5(8(10,11)12)7(6(16)3-4)9(13,14)15/h2-3,16H,1H3
InChIKeyXVYYLVGUBSZWOR-UHFFFAOYSA-N
MW276.20 g/mol
LogP4.15
Rot. Bonds1

About 5-methylsulfanyl-2,3-bis(trifluoromethyl)phenol

5-methylsulfanyl-2,3-bis(trifluoromethyl)phenol (PubChem CID 134639183) has the molecular formula C9H6F6OS and a molecular weight of 276.20 g/mol. Its IUPAC name is 5-methylsulfanyl-2,3-bis(trifluoromethyl)phenol.

Molecular Properties

Compound Name5-methylsulfanyl-2,3-bis(trifluoromethyl)phenol
PubChem CID134639183
Molecular FormulaC9H6F6OS
Molecular Weight276.20 g/mol
Exact Mass276.00
IUPAC Name5-methylsulfanyl-2,3-bis(trifluoromethyl)phenol
SMILESCSc1cc(O)c(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C9H6F6OS/c1-17-4-2-5(8(10,11)12)7(6(16)3-4)9(13,14)15/h2-3,16H,1H3
InChIKeyXVYYLVGUBSZWOR-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

4-fluoro-2,3,5-tris(trifluoromethyl)phenol
CID 177310984
5-(hydroxymethyl)-2,3-bis(trifluoromethyl)phenol
CID 134638839
3-hydroxy-4,5-bis(trifluoromethyl)benzoic acid
CID 134639121
4-methylsulfanyl-2,3-bis(trifluoromethyl)phenol
CID 119008895
5-(difluoromethoxy)-2,3-bis(trifluoromethyl)phenol
CID 134639057
1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 118838008
5-methylsulfanyl-2-(trifluoromethyl)aniline
CID 91881222
2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol
CID 134639205
[4-fluoro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methanone
CID 107288415
3-(hydroxymethyl)-4,5-bis(trifluoromethyl)phenol
CID 119014959
2,5-dimethyl-4-(trifluoromethyl)phenol
CID 121432589
[4-hydroxy-3-(trifluoromethyl)phenyl] thiocyanate
CID 154166902

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2,3-bis(trifluoromethyl)phenol?
The IUPAC name of 5-methylsulfanyl-2,3-bis(trifluoromethyl)phenol (CID 134639183) is 5-methylsulfanyl-2,3-bis(trifluoromethyl)phenol.
What is the SMILES notation for 5-methylsulfanyl-2,3-bis(trifluoromethyl)phenol?
The canonical SMILES for 5-methylsulfanyl-2,3-bis(trifluoromethyl)phenol is CSc1cc(O)c(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 5-methylsulfanyl-2,3-bis(trifluoromethyl)phenol?
The InChIKey is XVYYLVGUBSZWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6OS/c1-17-4-2-5(8(10,11)12)7(6(16)3-4)9(13,14)15/h2-3,16H,1H3.
What are the key properties of 5-methylsulfanyl-2,3-bis(trifluoromethyl)phenol?
5-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 5-methylsulfanyl-2,3-bis(trifluoromethyl)phenol is sourced from PubChem (CID 134639183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).