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

C9H13NO2S2 — CID 89225434

IUPAC4-(1,2-dihydropyridin-2-yldisulfanyl)butanoic acid
SMILESO=C(O)CCCSSC1C=CC=CN1
InChIInChI=1S/C9H13NO2S2/c11-9(12)5-3-7-13-14-8-4-1-2-6-10-8/h1-2,4,6,8,10H,3,5,7H2,(H,11,12)
InChIKeyXVOVOYJGNCNVCN-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.23
Rot. Bonds6

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

4-(1,2-dihydropyridin-2-yldisulfanyl)butanoic acid (PubChem CID 89225434) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 4-(1,2-dihydropyridin-2-yldisulfanyl)butanoic acid.

Molecular Properties

Compound Name4-(1,2-dihydropyridin-2-yldisulfanyl)butanoic acid
PubChem CID89225434
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Name4-(1,2-dihydropyridin-2-yldisulfanyl)butanoic acid
SMILESO=C(O)CCCSSC1C=CC=CN1
InChIInChI=1S/C9H13NO2S2/c11-9(12)5-3-7-13-14-8-4-1-2-6-10-8/h1-2,4,6,8,10H,3,5,7H2,(H,11,12)
InChIKeyXVOVOYJGNCNVCN-UHFFFAOYSA-N
XLogP2.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
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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Related Compounds

3-(1,2-Dihydropyridin-2-ylsulfanyl)propanoic acid
CID 19041043
4-(1,2-Dihydropyridin-6-yldisulfanyl)butanoic acid
CID 88951813
3-[[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]disulfanyl]propanoic acid
CID 89208889
4-(1,2-Dihydropyridin-2-yldisulfanyl)-2-sulfobutanoic acid
CID 90142331
4-(1,2-Dihydropyridin-2-yldisulfanyl)pentanoic acid
CID 129018612
4-[[(2Z,4Z)-5-aminopenta-2,4-dienyl]disulfanyl]-2-sulfanylbutanoic acid
CID 143888029
2-Amino-3-(1,2-dihydropyridin-2-yldisulfanyl)propanoic acid;ethane
CID 144258996
1H-pyridine-2-thione;3-sulfanylpropanoic acid
CID 145287515
1H-pyridine-2-thione;4-sulfanylbutanoic acid
CID 145287528
2-Amino-3-(1,2-dihydropyridin-2-yldisulfanyl)propanoic acid
CID 144258997

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydropyridin-2-yldisulfanyl)butanoic acid?
The IUPAC name of 4-(1,2-dihydropyridin-2-yldisulfanyl)butanoic acid (CID 89225434) is 4-(1,2-dihydropyridin-2-yldisulfanyl)butanoic acid.
What is the SMILES notation for 4-(1,2-dihydropyridin-2-yldisulfanyl)butanoic acid?
The canonical SMILES for 4-(1,2-dihydropyridin-2-yldisulfanyl)butanoic acid is O=C(O)CCCSSC1C=CC=CN1.
What is the InChIKey of 4-(1,2-dihydropyridin-2-yldisulfanyl)butanoic acid?
The InChIKey is XVOVOYJGNCNVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c11-9(12)5-3-7-13-14-8-4-1-2-6-10-8/h1-2,4,6,8,10H,3,5,7H2,(H,11,12).
What are the key properties of 4-(1,2-dihydropyridin-2-yldisulfanyl)butanoic acid?
4-(1,2-dihydropyridin-2-yldisulfanyl)butanoic acid has a molecular weight of 231.34 g/mol, XLogP of 2.23, 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)butanoic acid is sourced from PubChem (CID 89225434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).