2-bromo-4-fluoro-6-methylbenzenethiol

C7H6BrFS — CID 50998036

IUPAC2-bromo-4-fluoro-6-methylbenzenethiol
SMILESCc1cc(F)cc(Br)c1S
InChIInChI=1S/C7H6BrFS/c1-4-2-5(9)3-6(8)7(4)10/h2-3,10H,1H3
InChIKeyITBKVQWFSQIBQN-UHFFFAOYSA-N
MW221.09 g/mol
LogP3.19
Rot. Bonds

About 2-bromo-4-fluoro-6-methylbenzenethiol

2-bromo-4-fluoro-6-methylbenzenethiol (PubChem CID 50998036) has the molecular formula C7H6BrFS and a molecular weight of 221.09 g/mol. Its IUPAC name is 2-bromo-4-fluoro-6-methylbenzenethiol.

Molecular Properties

Compound Name2-bromo-4-fluoro-6-methylbenzenethiol
PubChem CID50998036
Molecular FormulaC7H6BrFS
Molecular Weight221.09 g/mol
Exact Mass219.94
IUPAC Name2-bromo-4-fluoro-6-methylbenzenethiol
SMILESCc1cc(F)cc(Br)c1S
InChIInChI=1S/C7H6BrFS/c1-4-2-5(9)3-6(8)7(4)10/h2-3,10H,1H3
InChIKeyITBKVQWFSQIBQN-UHFFFAOYSA-N
XLogP3.19
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 53.19
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

2-bromo-4,6-difluorobenzenethiol
CID 50998009
2-bromo-4,6-dimethylbenzenethiol
CID 50998034
2-bromo-4-fluoro-6-methylaniline
CID 2773378
1-(2-bromo-4-fluoro-6-methylphenyl)ethanone
CID 53402494
8-bromo-2-chloro-6-fluoro-3-methylquinoline
CID 63231876
1-bromo-5-fluoro-3-methyl-2-(2-methylprop-1-enyl)benzene;ethane
CID 145356267
2-bromo-5-fluoro-3-methylphenol
CID 118995128
2-bromo-1-chloro-5-fluoro-3-methylbenzene
CID 50998614
8-bromo-6-fluoro-N,3-dimethylquinolin-2-amine
CID 63232314
3-bromo-5-fluoro-2-methylphenol;ethane
CID 156879236
1-bromo-4-fluoro-2-methylbenzene;difluoromethane
CID 160708102
(4-fluoro-2,6-dimethylphenyl)methanethiol
CID 178171119

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-6-methylbenzenethiol?
The IUPAC name of 2-bromo-4-fluoro-6-methylbenzenethiol (CID 50998036) is 2-bromo-4-fluoro-6-methylbenzenethiol.
What is the SMILES notation for 2-bromo-4-fluoro-6-methylbenzenethiol?
The canonical SMILES for 2-bromo-4-fluoro-6-methylbenzenethiol is Cc1cc(F)cc(Br)c1S.
What is the InChIKey of 2-bromo-4-fluoro-6-methylbenzenethiol?
The InChIKey is ITBKVQWFSQIBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrFS/c1-4-2-5(9)3-6(8)7(4)10/h2-3,10H,1H3.
What are the key properties of 2-bromo-4-fluoro-6-methylbenzenethiol?
2-bromo-4-fluoro-6-methylbenzenethiol has a molecular weight of 221.09 g/mol, XLogP of 3.19, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-6-methylbenzenethiol is sourced from PubChem (CID 50998036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).