3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid

C9H12N2O2S — CID 61319672

IUPAC3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1ncccc1N
InChIInChI=1S/C9H12N2O2S/c1-6(5-8(12)13)14-9-7(10)3-2-4-11-9/h2-4,6H,5,10H2,1H3,(H,12,13)
InChIKeyAXDQVFAHRCZHGS-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.62
Rot. Bonds4

About 3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid

3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid (PubChem CID 61319672) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid
PubChem CID61319672
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1ncccc1N
InChIInChI=1S/C9H12N2O2S/c1-6(5-8(12)13)14-9-7(10)3-2-4-11-9/h2-4,6H,5,10H2,1H3,(H,12,13)
InChIKeyAXDQVFAHRCZHGS-UHFFFAOYSA-N
XLogP1.62
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-amino-2-pyridinyl)sulfanyl]butanehydrazide
CID 63590814
3-(2-methylsulfanyl-3-pyridinyl)butanoic acid
CID 84781865
2-[(3-amino-2-pyridinyl)sulfanyl]-N-butan-2-ylacetamide
CID 43300815
3-thieno[3,2-c]pyridin-4-ylsulfanylbutanoic acid
CID 66113928
3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid
CID 106536837
2-[(3-amino-2-pyridinyl)sulfanyl]-2-phenylacetohydrazide
CID 63590815
3-(2-amino-4-methylphenyl)sulfanylbutanoic acid
CID 14264292
2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid
CID 64704573
3-[(2-chloro-3-pyridinyl)methylsulfanyl]butanoic acid
CID 66138944
3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid
CID 66113690
2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid
CID 66104811
3-[ethyl-(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid
CID 62820863

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid?
The IUPAC name of 3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid (CID 61319672) is 3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid.
What is the SMILES notation for 3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid?
The canonical SMILES for 3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid is CC(CC(=O)O)Sc1ncccc1N.
What is the InChIKey of 3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid?
The InChIKey is AXDQVFAHRCZHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-6(5-8(12)13)14-9-7(10)3-2-4-11-9/h2-4,6H,5,10H2,1H3,(H,12,13).
What are the key properties of 3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid?
3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid has a molecular weight of 212.27 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid is sourced from PubChem (CID 61319672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).