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

C8H4F6OS — CID 119023054

IUPAC2-sulfanyl-3,5-bis(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)cc(C(F)(F)F)c1S
InChIInChI=1S/C8H4F6OS/c9-7(10,11)3-1-4(8(12,13)14)6(16)5(15)2-3/h1-2,15-16H
InChIKeyDZIULVJGHFLIRN-UHFFFAOYSA-N
MW262.17 g/mol
LogP3.72
Rot. Bonds

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

2-sulfanyl-3,5-bis(trifluoromethyl)phenol (PubChem CID 119023054) has the molecular formula C8H4F6OS and a molecular weight of 262.17 g/mol. Its IUPAC name is 2-sulfanyl-3,5-bis(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-sulfanyl-3,5-bis(trifluoromethyl)phenol
PubChem CID119023054
Molecular FormulaC8H4F6OS
Molecular Weight262.17 g/mol
Exact Mass261.99
IUPAC Name2-sulfanyl-3,5-bis(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)cc(C(F)(F)F)c1S
InChIInChI=1S/C8H4F6OS/c9-7(10,11)3-1-4(8(12,13)14)6(16)5(15)2-3/h1-2,15-16H
InChIKeyDZIULVJGHFLIRN-UHFFFAOYSA-N
XLogP3.72
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-sulfanyl-5-(trifluoromethyl)phenol
CID 130035062
2-fluoro-1,3,5-tris(trifluoromethyl)benzene
CID 12503713
3-bromo-5-(trifluoromethyl)benzene-1,2-diol
CID 59643037
5-sulfanyl-2,4-bis(trifluoromethyl)phenol
CID 119023774
2,3-dimethyl-5-(trifluoromethyl)phenol
CID 130769403
2-[(1R)-1-amino-2-hydroxyethyl]-3,5-bis(trifluoromethyl)phenol
CID 66515808
S-[2,4,6-tris(trifluoromethyl)phenyl]thiohydroxylamine
CID 129295053
2-(hydroxymethyl)-4,6-bis(trifluoromethyl)phenol
CID 134638836
2,3-diamino-5-(trifluoromethyl)phenol
CID 142974486
2-[bis(trifluoromethyl)boranyl]-4,6-bis(trifluoromethyl)phenol
CID 142651418
3-fluoro-2-methyl-5-(trifluoromethyl)phenol
CID 164891329
2-bromo-3-fluoro-5-(trifluoromethyl)phenol
CID 130923632

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-3,5-bis(trifluoromethyl)phenol?
The IUPAC name of 2-sulfanyl-3,5-bis(trifluoromethyl)phenol (CID 119023054) is 2-sulfanyl-3,5-bis(trifluoromethyl)phenol.
What is the SMILES notation for 2-sulfanyl-3,5-bis(trifluoromethyl)phenol?
The canonical SMILES for 2-sulfanyl-3,5-bis(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1S.
What is the InChIKey of 2-sulfanyl-3,5-bis(trifluoromethyl)phenol?
The InChIKey is DZIULVJGHFLIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6OS/c9-7(10,11)3-1-4(8(12,13)14)6(16)5(15)2-3/h1-2,15-16H.
What are the key properties of 2-sulfanyl-3,5-bis(trifluoromethyl)phenol?
2-sulfanyl-3,5-bis(trifluoromethyl)phenol has a molecular weight of 262.17 g/mol, XLogP of 3.72, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-3,5-bis(trifluoromethyl)phenol is sourced from PubChem (CID 119023054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).