3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid

C10H10BrFO2S — CID 43385171

IUPAC3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1ccc(Br)cc1F
InChIInChI=1S/C10H10BrFO2S/c11-8-2-1-7(9(12)5-8)6-15-4-3-10(13)14/h1-2,5H,3-4,6H2,(H,13,14)
InChIKeySNLTWPIZTFXCTE-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.30
Rot. Bonds5

About 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid

3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid (PubChem CID 43385171) has the molecular formula C10H10BrFO2S and a molecular weight of 293.16 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid
PubChem CID43385171
Molecular FormulaC10H10BrFO2S
Molecular Weight293.16 g/mol
Exact Mass291.96
IUPAC Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1ccc(Br)cc1F
InChIInChI=1S/C10H10BrFO2S/c11-8-2-1-7(9(12)5-8)6-15-4-3-10(13)14/h1-2,5H,3-4,6H2,(H,13,14)
InChIKeySNLTWPIZTFXCTE-UHFFFAOYSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine
CID 43438727
3-[(2-fluorophenyl)methylsulfanyl]propanoic acid
CID 3239663
6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid
CID 117098066
3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid
CID 116852893
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]butan-2-amine
CID 66233280
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 113218288
3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid
CID 105369880
N-(4-acetamidophenyl)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]acetamide
CID 134016970
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105354066
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 134016978
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026
2-(4-bromo-2-fluorophenyl)acetyl iodide
CID 90435604

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid (CID 43385171) is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid is O=C(O)CCSCc1ccc(Br)cc1F.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid?
The InChIKey is SNLTWPIZTFXCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2S/c11-8-2-1-7(9(12)5-8)6-15-4-3-10(13)14/h1-2,5H,3-4,6H2,(H,13,14).
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid?
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid has a molecular weight of 293.16 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 43385171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).