4-(1,2-dihydropyridin-2-yldisulfanyl)pentanoic acid

C10H15NO2S2 — CID 129018612

IUPAC4-(1,2-dihydropyridin-2-yldisulfanyl)pentanoic acid
SMILESCC(CCC(=O)O)SSC1C=CC=CN1
InChIInChI=1S/C10H15NO2S2/c1-8(5-6-10(12)13)14-15-9-4-2-3-7-11-9/h2-4,7-9,11H,5-6H2,1H3,(H,12,13)
InChIKeyROQMSUIRFQSUFI-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.62
Rot. Bonds6

About 4-(1,2-dihydropyridin-2-yldisulfanyl)pentanoic acid

4-(1,2-dihydropyridin-2-yldisulfanyl)pentanoic acid (PubChem CID 129018612) has the molecular formula C10H15NO2S2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-(1,2-dihydropyridin-2-yldisulfanyl)pentanoic acid.

Molecular Properties

Compound Name4-(1,2-dihydropyridin-2-yldisulfanyl)pentanoic acid
PubChem CID129018612
Molecular FormulaC10H15NO2S2
Molecular Weight245.37 g/mol
Exact Mass245.05
IUPAC Name4-(1,2-dihydropyridin-2-yldisulfanyl)pentanoic acid
SMILESCC(CCC(=O)O)SSC1C=CC=CN1
InChIInChI=1S/C10H15NO2S2/c1-8(5-6-10(12)13)14-15-9-4-2-3-7-11-9/h2-4,7-9,11H,5-6H2,1H3,(H,12,13)
InChIKeyROQMSUIRFQSUFI-UHFFFAOYSA-N
XLogP2.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydropyridin-2-yldisulfanyl)pentanoic acid?
The IUPAC name of 4-(1,2-dihydropyridin-2-yldisulfanyl)pentanoic acid (CID 129018612) is 4-(1,2-dihydropyridin-2-yldisulfanyl)pentanoic acid.
What is the SMILES notation for 4-(1,2-dihydropyridin-2-yldisulfanyl)pentanoic acid?
The canonical SMILES for 4-(1,2-dihydropyridin-2-yldisulfanyl)pentanoic acid is CC(CCC(=O)O)SSC1C=CC=CN1.
What is the InChIKey of 4-(1,2-dihydropyridin-2-yldisulfanyl)pentanoic acid?
The InChIKey is ROQMSUIRFQSUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S2/c1-8(5-6-10(12)13)14-15-9-4-2-3-7-11-9/h2-4,7-9,11H,5-6H2,1H3,(H,12,13).
What are the key properties of 4-(1,2-dihydropyridin-2-yldisulfanyl)pentanoic acid?
4-(1,2-dihydropyridin-2-yldisulfanyl)pentanoic acid has a molecular weight of 245.37 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydropyridin-2-yldisulfanyl)pentanoic acid is sourced from PubChem (CID 129018612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).