4-bromo-2-(trifluoromethoxy)benzenethiol

C7H4BrF3OS — CID 2736425

IUPAC4-bromo-2-(trifluoromethoxy)benzenethiol
SMILESFC(F)(F)Oc1cc(Br)ccc1S
InChIInChI=1S/C7H4BrF3OS/c8-4-1-2-6(13)5(3-4)12-7(9,10)11/h1-3,13H
InChIKeyWWZNHDMEBZHFTK-UHFFFAOYSA-N
MW273.07 g/mol
LogP3.64
Rot. Bonds1

About 4-bromo-2-(trifluoromethoxy)benzenethiol

4-bromo-2-(trifluoromethoxy)benzenethiol (PubChem CID 2736425) has the molecular formula C7H4BrF3OS and a molecular weight of 273.07 g/mol. Its IUPAC name is 4-bromo-2-(trifluoromethoxy)benzenethiol.

Molecular Properties

Compound Name4-bromo-2-(trifluoromethoxy)benzenethiol
PubChem CID2736425
Molecular FormulaC7H4BrF3OS
Molecular Weight273.07 g/mol
Exact Mass271.91
IUPAC Name4-bromo-2-(trifluoromethoxy)benzenethiol
SMILESFC(F)(F)Oc1cc(Br)ccc1S
InChIInChI=1S/C7H4BrF3OS/c8-4-1-2-6(13)5(3-4)12-7(9,10)11/h1-3,13H
InChIKeyWWZNHDMEBZHFTK-UHFFFAOYSA-N
XLogP3.64
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.07
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-3-(trifluoromethoxy)benzene
CID 519964
3-(Difluoromethoxy)bromobenzene
CID 2737006
4-Bromo-2-(Trifluoromethoxy)Benzene-1-Sulfonyl Chloride
CID 2736421
2-(Trifluoromethoxy)thiophenol
CID 2760732
5-Bromo-2-methoxybenzenethiol
CID 11276017
4-Bromo-1-fluoro-2-(trifluoromethoxy)benzene
CID 17750778
4-Bromo-2-methoxybenzene-1-sulfonyl chloride
CID 18754952
1-Bromo-3-(difluoromethoxy)-5-fluorobenzene
CID 21904622
2-Bromo-1-fluoro-4-(trifluoromethoxy)benzene
CID 25067359
4-Bromo-2-(difluoromethoxy)-1-fluorobenzene
CID 45158709
1-Bromo-2-fluoro-3-(trifluoromethoxy)benzene
CID 45382130
4-Bromo-2-(trifluoromethoxy)benzene-1-sulfonamide
CID 46738066

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(trifluoromethoxy)benzenethiol?
The IUPAC name of 4-bromo-2-(trifluoromethoxy)benzenethiol (CID 2736425) is 4-bromo-2-(trifluoromethoxy)benzenethiol.
What is the SMILES notation for 4-bromo-2-(trifluoromethoxy)benzenethiol?
The canonical SMILES for 4-bromo-2-(trifluoromethoxy)benzenethiol is FC(F)(F)Oc1cc(Br)ccc1S.
What is the InChIKey of 4-bromo-2-(trifluoromethoxy)benzenethiol?
The InChIKey is WWZNHDMEBZHFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3OS/c8-4-1-2-6(13)5(3-4)12-7(9,10)11/h1-3,13H.
What are the key properties of 4-bromo-2-(trifluoromethoxy)benzenethiol?
4-bromo-2-(trifluoromethoxy)benzenethiol has a molecular weight of 273.07 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(trifluoromethoxy)benzenethiol is sourced from PubChem (CID 2736425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).