3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid

C8H8BrNO2S — CID 61373345

IUPAC3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1ncccc1Br
InChIInChI=1S/C8H8BrNO2S/c9-6-2-1-4-10-8(6)13-5-3-7(11)12/h1-2,4H,3,5H2,(H,11,12)
InChIKeyCYBPRQGPVIEOIY-UHFFFAOYSA-N
MW262.13 g/mol
LogP2.41
Rot. Bonds4

About 3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid

3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 61373345) has the molecular formula C8H8BrNO2S and a molecular weight of 262.13 g/mol. Its IUPAC name is 3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID61373345
Molecular FormulaC8H8BrNO2S
Molecular Weight262.13 g/mol
Exact Mass260.95
IUPAC Name3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1ncccc1Br
InChIInChI=1S/C8H8BrNO2S/c9-6-2-1-4-10-8(6)13-5-3-7(11)12/h1-2,4H,3,5H2,(H,11,12)
InChIKeyCYBPRQGPVIEOIY-UHFFFAOYSA-N
XLogP2.41
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.13
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid (CID 61373345) is 3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid is O=C(O)CCSc1ncccc1Br.
What is the InChIKey of 3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is CYBPRQGPVIEOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2S/c9-6-2-1-4-10-8(6)13-5-3-7(11)12/h1-2,4H,3,5H2,(H,11,12).
What are the key properties of 3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid?
3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 262.13 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 61373345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).