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

C9H13NO5S3 — CID 90142331

IUPAC4-(1,2-dihydropyridin-2-yldisulfanyl)-2-sulfobutanoic acid
SMILESO=C(O)C(CCSSC1C=CC=CN1)S(=O)(=O)O
InChIInChI=1S/C9H13NO5S3/c11-9(12)7(18(13,14)15)4-6-16-17-8-3-1-2-5-10-8/h1-3,5,7-8,10H,4,6H2,(H,11,12)(H,13,14,15)
InChIKeySGMKUFMHYLQOEO-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.10
Rot. Bonds7

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

4-(1,2-dihydropyridin-2-yldisulfanyl)-2-sulfobutanoic acid (PubChem CID 90142331) has the molecular formula C9H13NO5S3 and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-(1,2-dihydropyridin-2-yldisulfanyl)-2-sulfobutanoic acid.

Molecular Properties

Compound Name4-(1,2-dihydropyridin-2-yldisulfanyl)-2-sulfobutanoic acid
PubChem CID90142331
Molecular FormulaC9H13NO5S3
Molecular Weight311.41 g/mol
Exact Mass311.00
IUPAC Name4-(1,2-dihydropyridin-2-yldisulfanyl)-2-sulfobutanoic acid
SMILESO=C(O)C(CCSSC1C=CC=CN1)S(=O)(=O)O
InChIInChI=1S/C9H13NO5S3/c11-9(12)7(18(13,14)15)4-6-16-17-8-3-1-2-5-10-8/h1-3,5,7-8,10H,4,6H2,(H,11,12)(H,13,14,15)
InChIKeySGMKUFMHYLQOEO-UHFFFAOYSA-N
XLogP1.10
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydropyridin-2-yldisulfanyl)-2-sulfobutanoic acid?
The IUPAC name of 4-(1,2-dihydropyridin-2-yldisulfanyl)-2-sulfobutanoic acid (CID 90142331) is 4-(1,2-dihydropyridin-2-yldisulfanyl)-2-sulfobutanoic acid.
What is the SMILES notation for 4-(1,2-dihydropyridin-2-yldisulfanyl)-2-sulfobutanoic acid?
The canonical SMILES for 4-(1,2-dihydropyridin-2-yldisulfanyl)-2-sulfobutanoic acid is O=C(O)C(CCSSC1C=CC=CN1)S(=O)(=O)O.
What is the InChIKey of 4-(1,2-dihydropyridin-2-yldisulfanyl)-2-sulfobutanoic acid?
The InChIKey is SGMKUFMHYLQOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S3/c11-9(12)7(18(13,14)15)4-6-16-17-8-3-1-2-5-10-8/h1-3,5,7-8,10H,4,6H2,(H,11,12)(H,13,14,15).
What are the key properties of 4-(1,2-dihydropyridin-2-yldisulfanyl)-2-sulfobutanoic acid?
4-(1,2-dihydropyridin-2-yldisulfanyl)-2-sulfobutanoic acid has a molecular weight of 311.41 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydropyridin-2-yldisulfanyl)-2-sulfobutanoic acid is sourced from PubChem (CID 90142331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).