4-bromo-2,6-bis(sulfanyl)benzoic acid

C7H5BrO2S2 — CID 151143453

IUPAC4-bromo-2,6-bis(sulfanyl)benzoic acid
SMILESO=C(O)c1c(S)cc(Br)cc1S
InChIInChI=1S/C7H5BrO2S2/c8-3-1-4(11)6(7(9)10)5(12)2-3/h1-2,11-12H,(H,9,10)
InChIKeyMWRMDNVAWPXJSP-UHFFFAOYSA-N
MW265.15 g/mol
LogP2.72
Rot. Bonds1

About 4-bromo-2,6-bis(sulfanyl)benzoic acid

4-bromo-2,6-bis(sulfanyl)benzoic acid (PubChem CID 151143453) has the molecular formula C7H5BrO2S2 and a molecular weight of 265.15 g/mol. Its IUPAC name is 4-bromo-2,6-bis(sulfanyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2,6-bis(sulfanyl)benzoic acid
PubChem CID151143453
Molecular FormulaC7H5BrO2S2
Molecular Weight265.15 g/mol
Exact Mass263.89
IUPAC Name4-bromo-2,6-bis(sulfanyl)benzoic acid
SMILESO=C(O)c1c(S)cc(Br)cc1S
InChIInChI=1S/C7H5BrO2S2/c8-3-1-4(11)6(7(9)10)5(12)2-3/h1-2,11-12H,(H,9,10)
InChIKeyMWRMDNVAWPXJSP-UHFFFAOYSA-N
XLogP2.72
TPSA37.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-bromo-2,6-bis(sulfanyl)benzoic acid?
The IUPAC name of 4-bromo-2,6-bis(sulfanyl)benzoic acid (CID 151143453) is 4-bromo-2,6-bis(sulfanyl)benzoic acid.
What is the SMILES notation for 4-bromo-2,6-bis(sulfanyl)benzoic acid?
The canonical SMILES for 4-bromo-2,6-bis(sulfanyl)benzoic acid is O=C(O)c1c(S)cc(Br)cc1S.
What is the InChIKey of 4-bromo-2,6-bis(sulfanyl)benzoic acid?
The InChIKey is MWRMDNVAWPXJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO2S2/c8-3-1-4(11)6(7(9)10)5(12)2-3/h1-2,11-12H,(H,9,10).
What are the key properties of 4-bromo-2,6-bis(sulfanyl)benzoic acid?
4-bromo-2,6-bis(sulfanyl)benzoic acid has a molecular weight of 265.15 g/mol, XLogP of 2.72, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-bis(sulfanyl)benzoic acid is sourced from PubChem (CID 151143453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).