3-(5-bromo-2-sulfanylphenyl)propanoic acid

C9H9BrO2S — CID 130792995

IUPAC3-(5-bromo-2-sulfanylphenyl)propanoic acid
SMILESO=C(O)CCc1cc(Br)ccc1S
InChIInChI=1S/C9H9BrO2S/c10-7-2-3-8(13)6(5-7)1-4-9(11)12/h2-3,5,13H,1,4H2,(H,11,12)
InChIKeyDSQYLTSMCCKUIR-UHFFFAOYSA-N
MW261.14 g/mol
LogP2.76
Rot. Bonds3

About 3-(5-bromo-2-sulfanylphenyl)propanoic acid

3-(5-bromo-2-sulfanylphenyl)propanoic acid (PubChem CID 130792995) has the molecular formula C9H9BrO2S and a molecular weight of 261.14 g/mol. Its IUPAC name is 3-(5-bromo-2-sulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-sulfanylphenyl)propanoic acid
PubChem CID130792995
Molecular FormulaC9H9BrO2S
Molecular Weight261.14 g/mol
Exact Mass259.95
IUPAC Name3-(5-bromo-2-sulfanylphenyl)propanoic acid
SMILESO=C(O)CCc1cc(Br)ccc1S
InChIInChI=1S/C9H9BrO2S/c10-7-2-3-8(13)6(5-7)1-4-9(11)12/h2-3,5,13H,1,4H2,(H,11,12)
InChIKeyDSQYLTSMCCKUIR-UHFFFAOYSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-(5-bromo-2-sulfanylphenyl)propanoic acid?
The IUPAC name of 3-(5-bromo-2-sulfanylphenyl)propanoic acid (CID 130792995) is 3-(5-bromo-2-sulfanylphenyl)propanoic acid.
What is the SMILES notation for 3-(5-bromo-2-sulfanylphenyl)propanoic acid?
The canonical SMILES for 3-(5-bromo-2-sulfanylphenyl)propanoic acid is O=C(O)CCc1cc(Br)ccc1S.
What is the InChIKey of 3-(5-bromo-2-sulfanylphenyl)propanoic acid?
The InChIKey is DSQYLTSMCCKUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2S/c10-7-2-3-8(13)6(5-7)1-4-9(11)12/h2-3,5,13H,1,4H2,(H,11,12).
What are the key properties of 3-(5-bromo-2-sulfanylphenyl)propanoic acid?
3-(5-bromo-2-sulfanylphenyl)propanoic acid has a molecular weight of 261.14 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-sulfanylphenyl)propanoic acid is sourced from PubChem (CID 130792995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).