1H-pyridine-2-thione;4-sulfanylbutanoic acid

C9H13NO2S2 — CID 145287528

IUPAC1H-pyridine-2-thione;4-sulfanylbutanoic acid
SMILESO=C(O)CCCS.S=c1cccc[nH]1
InChIInChI=1S/C5H5NS.C4H8O2S/c7-5-3-1-2-4-6-5;5-4(6)2-1-3-7/h1-4H,(H,6,7);7H,1-3H2,(H,5,6)
InChIKeyFIZQGOUEUJIIFY-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.53
Rot. Bonds3

About 1H-pyridine-2-thione;4-sulfanylbutanoic acid

1H-pyridine-2-thione;4-sulfanylbutanoic acid (PubChem CID 145287528) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 1H-pyridine-2-thione;4-sulfanylbutanoic acid.

Molecular Properties

Compound Name1H-pyridine-2-thione;4-sulfanylbutanoic acid
PubChem CID145287528
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Name1H-pyridine-2-thione;4-sulfanylbutanoic acid
SMILESO=C(O)CCCS.S=c1cccc[nH]1
InChIInChI=1S/C5H5NS.C4H8O2S/c7-5-3-1-2-4-6-5;5-4(6)2-1-3-7/h1-4H,(H,6,7);7H,1-3H2,(H,5,6)
InChIKeyFIZQGOUEUJIIFY-UHFFFAOYSA-N
XLogP2.53
TPSA53.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1H-pyridine-2-thione;4-sulfanylbutanoic 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 1H-pyridine-2-thione;4-sulfanylbutanoic acid?
The IUPAC name of 1H-pyridine-2-thione;4-sulfanylbutanoic acid (CID 145287528) is 1H-pyridine-2-thione;4-sulfanylbutanoic acid.
What is the SMILES notation for 1H-pyridine-2-thione;4-sulfanylbutanoic acid?
The canonical SMILES for 1H-pyridine-2-thione;4-sulfanylbutanoic acid is O=C(O)CCCS.S=c1cccc[nH]1.
What is the InChIKey of 1H-pyridine-2-thione;4-sulfanylbutanoic acid?
The InChIKey is FIZQGOUEUJIIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NS.C4H8O2S/c7-5-3-1-2-4-6-5;5-4(6)2-1-3-7/h1-4H,(H,6,7);7H,1-3H2,(H,5,6).
What are the key properties of 1H-pyridine-2-thione;4-sulfanylbutanoic acid?
1H-pyridine-2-thione;4-sulfanylbutanoic acid has a molecular weight of 231.34 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyridine-2-thione;4-sulfanylbutanoic acid is sourced from PubChem (CID 145287528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).