2-bromo-5-methoxybenzenethiol

C7H7BrOS — CID 14536803

IUPAC2-bromo-5-methoxybenzenethiol
SMILESCOc1ccc(Br)c(S)c1
InChIInChI=1S/C7H7BrOS/c1-9-5-2-3-6(8)7(10)4-5/h2-4,10H,1H3
InChIKeyOPVIAUGHOYNQLE-UHFFFAOYSA-N
MW219.10 g/mol
LogP2.75
Rot. Bonds1

About 2-bromo-5-methoxybenzenethiol

2-bromo-5-methoxybenzenethiol (PubChem CID 14536803) has the molecular formula C7H7BrOS and a molecular weight of 219.10 g/mol. Its IUPAC name is 2-bromo-5-methoxybenzenethiol.

Molecular Properties

Compound Name2-bromo-5-methoxybenzenethiol
PubChem CID14536803
Molecular FormulaC7H7BrOS
Molecular Weight219.10 g/mol
Exact Mass217.94
IUPAC Name2-bromo-5-methoxybenzenethiol
SMILESCOc1ccc(Br)c(S)c1
InChIInChI=1S/C7H7BrOS/c1-9-5-2-3-6(8)7(10)4-5/h2-4,10H,1H3
InChIKeyOPVIAUGHOYNQLE-UHFFFAOYSA-N
XLogP2.75
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.10
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-bromo-5-methoxybenzenethiol?
The IUPAC name of 2-bromo-5-methoxybenzenethiol (CID 14536803) is 2-bromo-5-methoxybenzenethiol.
What is the SMILES notation for 2-bromo-5-methoxybenzenethiol?
The canonical SMILES for 2-bromo-5-methoxybenzenethiol is COc1ccc(Br)c(S)c1.
What is the InChIKey of 2-bromo-5-methoxybenzenethiol?
The InChIKey is OPVIAUGHOYNQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrOS/c1-9-5-2-3-6(8)7(10)4-5/h2-4,10H,1H3.
What are the key properties of 2-bromo-5-methoxybenzenethiol?
2-bromo-5-methoxybenzenethiol has a molecular weight of 219.10 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxybenzenethiol is sourced from PubChem (CID 14536803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).