5-sulfanyl-2,4-bis(trifluoromethyl)phenol

C8H4F6OS — CID 119023774

IUPAC5-sulfanyl-2,4-bis(trifluoromethyl)phenol
SMILESOc1cc(S)c(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C8H4F6OS/c9-7(10,11)3-1-4(8(12,13)14)6(16)2-5(3)15/h1-2,15-16H
InChIKeyIEEQBGHEOTXJFS-UHFFFAOYSA-N
MW262.17 g/mol
LogP3.72
Rot. Bonds

About 5-sulfanyl-2,4-bis(trifluoromethyl)phenol

5-sulfanyl-2,4-bis(trifluoromethyl)phenol (PubChem CID 119023774) has the molecular formula C8H4F6OS and a molecular weight of 262.17 g/mol. Its IUPAC name is 5-sulfanyl-2,4-bis(trifluoromethyl)phenol.

Molecular Properties

Compound Name5-sulfanyl-2,4-bis(trifluoromethyl)phenol
PubChem CID119023774
Molecular FormulaC8H4F6OS
Molecular Weight262.17 g/mol
Exact Mass261.99
IUPAC Name5-sulfanyl-2,4-bis(trifluoromethyl)phenol
SMILESOc1cc(S)c(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C8H4F6OS/c9-7(10,11)3-1-4(8(12,13)14)6(16)2-5(3)15/h1-2,15-16H
InChIKeyIEEQBGHEOTXJFS-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

5-bromo-2,4-bis(trifluoromethyl)phenol
CID 119013784
5-(hydroxymethyl)-2,4-bis(trifluoromethyl)phenol
CID 119015933
2-bromo-5-(trifluoromethyl)benzene-1,4-diol
CID 84708932
4-[4-hydroxy-2,5-bis(trifluoromethyl)phenyl]sulfanyl-2,5-bis(trifluoromethyl)phenol
CID 54220764
5-amino-4-fluoro-2-(trifluoromethyl)phenol
CID 130766695
2-sulfanyl-3,5-bis(trifluoromethyl)phenol
CID 119023054
4-ethyl-2,5-bis(trifluoromethyl)phenol
CID 135742857
2,5-dimethyl-4-(trifluoromethyl)phenol
CID 121432589
4-isocyano-2-(trifluoromethyl)phenol
CID 59260139
4-tert-butyl-2-(trifluoromethyl)phenol
CID 12652102
1-[5-hydroxy-2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 171027201
2-(trifluoromethyl)phenol
CID 162212145

Frequently Asked Questions

What is the IUPAC name of 5-sulfanyl-2,4-bis(trifluoromethyl)phenol?
The IUPAC name of 5-sulfanyl-2,4-bis(trifluoromethyl)phenol (CID 119023774) is 5-sulfanyl-2,4-bis(trifluoromethyl)phenol.
What is the SMILES notation for 5-sulfanyl-2,4-bis(trifluoromethyl)phenol?
The canonical SMILES for 5-sulfanyl-2,4-bis(trifluoromethyl)phenol is Oc1cc(S)c(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 5-sulfanyl-2,4-bis(trifluoromethyl)phenol?
The InChIKey is IEEQBGHEOTXJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6OS/c9-7(10,11)3-1-4(8(12,13)14)6(16)2-5(3)15/h1-2,15-16H.
What are the key properties of 5-sulfanyl-2,4-bis(trifluoromethyl)phenol?
5-sulfanyl-2,4-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 5-sulfanyl-2,4-bis(trifluoromethyl)phenol is sourced from PubChem (CID 119023774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).