3-(pyridin-2-yldisulfanyl)propanoic acid

C8H9NO2S2 — CID 11806088

IUPAC3-(pyridin-2-yldisulfanyl)propanoic acid
SMILESO=C(O)CCSSc1ccccn1
InChIInChI=1S/C8H9NO2S2/c10-8(11)4-6-12-13-7-3-1-2-5-9-7/h1-3,5H,4,6H2,(H,10,11)
InChIKeyDJBRKGZFUXKLKO-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.30
Rot. Bonds5

About 3-(pyridin-2-yldisulfanyl)propanoic acid

3-(pyridin-2-yldisulfanyl)propanoic acid (PubChem CID 11806088) has the molecular formula C8H9NO2S2 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-(pyridin-2-yldisulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(pyridin-2-yldisulfanyl)propanoic acid
PubChem CID11806088
Molecular FormulaC8H9NO2S2
Molecular Weight215.30 g/mol
Exact Mass215.01
IUPAC Name3-(pyridin-2-yldisulfanyl)propanoic acid
SMILESO=C(O)CCSSc1ccccn1
InChIInChI=1S/C8H9NO2S2/c10-8(11)4-6-12-13-7-3-1-2-5-9-7/h1-3,5H,4,6H2,(H,10,11)
InChIKeyDJBRKGZFUXKLKO-UHFFFAOYSA-N
XLogP2.30
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-yldisulfanyl)propanoic acid?
The IUPAC name of 3-(pyridin-2-yldisulfanyl)propanoic acid (CID 11806088) is 3-(pyridin-2-yldisulfanyl)propanoic acid.
What is the SMILES notation for 3-(pyridin-2-yldisulfanyl)propanoic acid?
The canonical SMILES for 3-(pyridin-2-yldisulfanyl)propanoic acid is O=C(O)CCSSc1ccccn1.
What is the InChIKey of 3-(pyridin-2-yldisulfanyl)propanoic acid?
The InChIKey is DJBRKGZFUXKLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S2/c10-8(11)4-6-12-13-7-3-1-2-5-9-7/h1-3,5H,4,6H2,(H,10,11).
What are the key properties of 3-(pyridin-2-yldisulfanyl)propanoic acid?
3-(pyridin-2-yldisulfanyl)propanoic acid has a molecular weight of 215.30 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-yldisulfanyl)propanoic acid is sourced from PubChem (CID 11806088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).