3-bromo-2,5-bis(trifluoromethyl)benzenethiol

C8H3BrF6S — CID 118990966

IUPAC3-bromo-2,5-bis(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1cc(S)c(C(F)(F)F)c(Br)c1
InChIInChI=1S/C8H3BrF6S/c9-4-1-3(7(10,11)12)2-5(16)6(4)8(13,14)15/h1-2,16H
InChIKeyMEDYHGZUEHXWRD-UHFFFAOYSA-N
MW325.07 g/mol
LogP4.78
Rot. Bonds

About 3-bromo-2,5-bis(trifluoromethyl)benzenethiol

3-bromo-2,5-bis(trifluoromethyl)benzenethiol (PubChem CID 118990966) has the molecular formula C8H3BrF6S and a molecular weight of 325.07 g/mol. Its IUPAC name is 3-bromo-2,5-bis(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name3-bromo-2,5-bis(trifluoromethyl)benzenethiol
PubChem CID118990966
Molecular FormulaC8H3BrF6S
Molecular Weight325.07 g/mol
Exact Mass323.90
IUPAC Name3-bromo-2,5-bis(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1cc(S)c(C(F)(F)F)c(Br)c1
InChIInChI=1S/C8H3BrF6S/c9-4-1-3(7(10,11)12)2-5(16)6(4)8(13,14)15/h1-2,16H
InChIKeyMEDYHGZUEHXWRD-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.07
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,5-dibromo-2,3,4-tris(trifluoromethyl)benzene
CID 162536983
2-[3-bromo-2,5-bis(trifluoromethyl)phenyl]acetic acid
CID 119014997
1,3-dibromo-2-methyl-5-(trifluoromethyl)benzene;ethane
CID 144858961
3-bromo-5-(trifluoromethyl)benzene-1,2-diol
CID 59643037
2-[2-bromo-6-methoxy-4-(trifluoromethyl)phenyl]propan-2-ol
CID 117498005
[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]methanamine
CID 171014285
2-bromo-6-chloro-4-(trifluoromethyl)phenol
CID 84714200
1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene
CID 169336513
2-bromo-1,3-difluoro-5-(trifluoromethyl)benzene
CID 2778983
1-bromo-3-fluoro-5-methoxy-2-(trifluoromethyl)benzene
CID 171000164
1-bromo-5-(difluoromethyl)-3-fluoro-2-(trifluoromethyl)benzene
CID 171007965
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,5-bis(trifluoromethyl)benzenethiol?
The IUPAC name of 3-bromo-2,5-bis(trifluoromethyl)benzenethiol (CID 118990966) is 3-bromo-2,5-bis(trifluoromethyl)benzenethiol.
What is the SMILES notation for 3-bromo-2,5-bis(trifluoromethyl)benzenethiol?
The canonical SMILES for 3-bromo-2,5-bis(trifluoromethyl)benzenethiol is FC(F)(F)c1cc(S)c(C(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-2,5-bis(trifluoromethyl)benzenethiol?
The InChIKey is MEDYHGZUEHXWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF6S/c9-4-1-3(7(10,11)12)2-5(16)6(4)8(13,14)15/h1-2,16H.
What are the key properties of 3-bromo-2,5-bis(trifluoromethyl)benzenethiol?
3-bromo-2,5-bis(trifluoromethyl)benzenethiol has a molecular weight of 325.07 g/mol, XLogP of 4.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,5-bis(trifluoromethyl)benzenethiol is sourced from PubChem (CID 118990966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).