3-bromo-2-methyl-6-(trifluoromethyl)benzenethiol

C8H6BrF3S — CID 118524839

IUPAC3-bromo-2-methyl-6-(trifluoromethyl)benzenethiol
SMILESCc1c(Br)ccc(C(F)(F)F)c1S
InChIInChI=1S/C8H6BrF3S/c1-4-6(9)3-2-5(7(4)13)8(10,11)12/h2-3,13H,1H3
InChIKeyPGISYSBNQQZCEE-UHFFFAOYSA-N
MW271.10 g/mol
LogP4.07
Rot. Bonds

About 3-bromo-2-methyl-6-(trifluoromethyl)benzenethiol

3-bromo-2-methyl-6-(trifluoromethyl)benzenethiol (PubChem CID 118524839) has the molecular formula C8H6BrF3S and a molecular weight of 271.10 g/mol. Its IUPAC name is 3-bromo-2-methyl-6-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name3-bromo-2-methyl-6-(trifluoromethyl)benzenethiol
PubChem CID118524839
Molecular FormulaC8H6BrF3S
Molecular Weight271.10 g/mol
Exact Mass269.93
IUPAC Name3-bromo-2-methyl-6-(trifluoromethyl)benzenethiol
SMILESCc1c(Br)ccc(C(F)(F)F)c1S
InChIInChI=1S/C8H6BrF3S/c1-4-6(9)3-2-5(7(4)13)8(10,11)12/h2-3,13H,1H3
InChIKeyPGISYSBNQQZCEE-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-6-(trifluoromethyl)benzenethiol?
The IUPAC name of 3-bromo-2-methyl-6-(trifluoromethyl)benzenethiol (CID 118524839) is 3-bromo-2-methyl-6-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 3-bromo-2-methyl-6-(trifluoromethyl)benzenethiol?
The canonical SMILES for 3-bromo-2-methyl-6-(trifluoromethyl)benzenethiol is Cc1c(Br)ccc(C(F)(F)F)c1S.
What is the InChIKey of 3-bromo-2-methyl-6-(trifluoromethyl)benzenethiol?
The InChIKey is PGISYSBNQQZCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3S/c1-4-6(9)3-2-5(7(4)13)8(10,11)12/h2-3,13H,1H3.
What are the key properties of 3-bromo-2-methyl-6-(trifluoromethyl)benzenethiol?
3-bromo-2-methyl-6-(trifluoromethyl)benzenethiol has a molecular weight of 271.10 g/mol, XLogP of 4.07, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-6-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 118524839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).