2,3-dibromo-4-methoxybenzenethiol

C7H6Br2OS — CID 141099496

IUPAC2,3-dibromo-4-methoxybenzenethiol
SMILESCOc1ccc(S)c(Br)c1Br
InChIInChI=1S/C7H6Br2OS/c1-10-4-2-3-5(11)7(9)6(4)8/h2-3,11H,1H3
InChIKeyNXROQFSQESDJOX-UHFFFAOYSA-N
MW298.00 g/mol
LogP3.51
Rot. Bonds1

About 2,3-dibromo-4-methoxybenzenethiol

2,3-dibromo-4-methoxybenzenethiol (PubChem CID 141099496) has the molecular formula C7H6Br2OS and a molecular weight of 298.00 g/mol. Its IUPAC name is 2,3-dibromo-4-methoxybenzenethiol.

Molecular Properties

Compound Name2,3-dibromo-4-methoxybenzenethiol
PubChem CID141099496
Molecular FormulaC7H6Br2OS
Molecular Weight298.00 g/mol
Exact Mass295.85
IUPAC Name2,3-dibromo-4-methoxybenzenethiol
SMILESCOc1ccc(S)c(Br)c1Br
InChIInChI=1S/C7H6Br2OS/c1-10-4-2-3-5(11)7(9)6(4)8/h2-3,11H,1H3
InChIKeyNXROQFSQESDJOX-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 2,3-dibromo-4-methoxybenzenethiol?
The IUPAC name of 2,3-dibromo-4-methoxybenzenethiol (CID 141099496) is 2,3-dibromo-4-methoxybenzenethiol.
What is the SMILES notation for 2,3-dibromo-4-methoxybenzenethiol?
The canonical SMILES for 2,3-dibromo-4-methoxybenzenethiol is COc1ccc(S)c(Br)c1Br.
What is the InChIKey of 2,3-dibromo-4-methoxybenzenethiol?
The InChIKey is NXROQFSQESDJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Br2OS/c1-10-4-2-3-5(11)7(9)6(4)8/h2-3,11H,1H3.
What are the key properties of 2,3-dibromo-4-methoxybenzenethiol?
2,3-dibromo-4-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 2,3-dibromo-4-methoxybenzenethiol is sourced from PubChem (CID 141099496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).