3,6-dibromo-2-methoxybenzenethiol

C7H6Br2OS — CID 171002224

IUPAC3,6-dibromo-2-methoxybenzenethiol
SMILESCOc1c(Br)ccc(Br)c1S
InChIInChI=1S/C7H6Br2OS/c1-10-6-4(8)2-3-5(9)7(6)11/h2-3,11H,1H3
InChIKeyXPFVZVCHMSEDQW-UHFFFAOYSA-N
MW298.00 g/mol
LogP3.51
Rot. Bonds1

About 3,6-dibromo-2-methoxybenzenethiol

3,6-dibromo-2-methoxybenzenethiol (PubChem CID 171002224) has the molecular formula C7H6Br2OS and a molecular weight of 298.00 g/mol. Its IUPAC name is 3,6-dibromo-2-methoxybenzenethiol.

Molecular Properties

Compound Name3,6-dibromo-2-methoxybenzenethiol
PubChem CID171002224
Molecular FormulaC7H6Br2OS
Molecular Weight298.00 g/mol
Exact Mass295.85
IUPAC Name3,6-dibromo-2-methoxybenzenethiol
SMILESCOc1c(Br)ccc(Br)c1S
InChIInChI=1S/C7H6Br2OS/c1-10-6-4(8)2-3-5(9)7(6)11/h2-3,11H,1H3
InChIKeyXPFVZVCHMSEDQW-UHFFFAOYSA-N
XLogP3.51
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.00
LogP ≤ 53.51
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 3,6-dibromo-2-methoxybenzenethiol?
The IUPAC name of 3,6-dibromo-2-methoxybenzenethiol (CID 171002224) is 3,6-dibromo-2-methoxybenzenethiol.
What is the SMILES notation for 3,6-dibromo-2-methoxybenzenethiol?
The canonical SMILES for 3,6-dibromo-2-methoxybenzenethiol is COc1c(Br)ccc(Br)c1S.
What is the InChIKey of 3,6-dibromo-2-methoxybenzenethiol?
The InChIKey is XPFVZVCHMSEDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Br2OS/c1-10-6-4(8)2-3-5(9)7(6)11/h2-3,11H,1H3.
What are the key properties of 3,6-dibromo-2-methoxybenzenethiol?
3,6-dibromo-2-methoxybenzenethiol has a molecular weight of 298.00 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-2-methoxybenzenethiol is sourced from PubChem (CID 171002224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).