5-bromo-2,4-dimethoxybenzenethiol

C8H9BrO2S — CID 50989231

IUPAC5-bromo-2,4-dimethoxybenzenethiol
SMILESCOc1cc(OC)c(Br)cc1S
InChIInChI=1S/C8H9BrO2S/c1-10-6-4-7(11-2)8(12)3-5(6)9/h3-4,12H,1-2H3
InChIKeyGQJFGNBPPVKCHN-UHFFFAOYSA-N
MW249.13 g/mol
LogP2.76
Rot. Bonds2

About 5-bromo-2,4-dimethoxybenzenethiol

5-bromo-2,4-dimethoxybenzenethiol (PubChem CID 50989231) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is 5-bromo-2,4-dimethoxybenzenethiol.

Molecular Properties

Compound Name5-bromo-2,4-dimethoxybenzenethiol
PubChem CID50989231
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Name5-bromo-2,4-dimethoxybenzenethiol
SMILESCOc1cc(OC)c(Br)cc1S
InChIInChI=1S/C8H9BrO2S/c1-10-6-4-7(11-2)8(12)3-5(6)9/h3-4,12H,1-2H3
InChIKeyGQJFGNBPPVKCHN-UHFFFAOYSA-N
XLogP2.76
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-methoxy-5-methylbenzenethiol
CID 130137178
5-iodo-2,4-dimethoxybenzenethiol
CID 91874704
1-bromo-2,4-dimethoxy-5-(trifluoromethyl)benzene
CID 131371239
1-bromo-5-[2-(5-bromo-2,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxybenzene
CID 172870430
1-bromo-5-ethyl-2,4-dimethoxybenzene
CID 58764118
2-bromo-4-fluoro-5-methoxybenzenethiol
CID 171006071
1-bromo-4-(iodomethyl)-2,5-dimethoxybenzene
CID 64787018
2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one
CID 14266950
1,4-dibromo-2-chloro-5-methoxybenzene
CID 50997851
1,4-dibromo-2-(chloromethoxy)-5-methoxybenzene
CID 79529092
1-bromo-5-fluoro-2-methoxy-4-methylbenzene
CID 57022351
3,7-dibromo-2,8-dimethoxy-5,5-dimethylbenzo[b][1]benzosilole
CID 11524744

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-dimethoxybenzenethiol?
The IUPAC name of 5-bromo-2,4-dimethoxybenzenethiol (CID 50989231) is 5-bromo-2,4-dimethoxybenzenethiol.
What is the SMILES notation for 5-bromo-2,4-dimethoxybenzenethiol?
The canonical SMILES for 5-bromo-2,4-dimethoxybenzenethiol is COc1cc(OC)c(Br)cc1S.
What is the InChIKey of 5-bromo-2,4-dimethoxybenzenethiol?
The InChIKey is GQJFGNBPPVKCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S/c1-10-6-4-7(11-2)8(12)3-5(6)9/h3-4,12H,1-2H3.
What are the key properties of 5-bromo-2,4-dimethoxybenzenethiol?
5-bromo-2,4-dimethoxybenzenethiol has a molecular weight of 249.13 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-dimethoxybenzenethiol is sourced from PubChem (CID 50989231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).