6-but-3-ynylsulfanylpyridine-3-carboxylic acid

C10H9NO2S — CID 61305128

IUPAC6-but-3-ynylsulfanylpyridine-3-carboxylic acid
SMILESC#CCCSc1ccc(C(=O)O)cn1
InChIInChI=1S/C10H9NO2S/c1-2-3-6-14-9-5-4-8(7-11-9)10(12)13/h1,4-5,7H,3,6H2,(H,12,13)
InChIKeyLJYOXUVVSKPLHJ-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.90
Rot. Bonds4

About 6-but-3-ynylsulfanylpyridine-3-carboxylic acid

6-but-3-ynylsulfanylpyridine-3-carboxylic acid (PubChem CID 61305128) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 6-but-3-ynylsulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-but-3-ynylsulfanylpyridine-3-carboxylic acid
PubChem CID61305128
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name6-but-3-ynylsulfanylpyridine-3-carboxylic acid
SMILESC#CCCSc1ccc(C(=O)O)cn1
InChIInChI=1S/C10H9NO2S/c1-2-3-6-14-9-5-4-8(7-11-9)10(12)13/h1,4-5,7H,3,6H2,(H,12,13)
InChIKeyLJYOXUVVSKPLHJ-UHFFFAOYSA-N
XLogP1.90
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-but-3-ynylsulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-but-3-ynylsulfanylpyridine-3-carboxylic acid (CID 61305128) is 6-but-3-ynylsulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-but-3-ynylsulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-but-3-ynylsulfanylpyridine-3-carboxylic acid is C#CCCSc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-but-3-ynylsulfanylpyridine-3-carboxylic acid?
The InChIKey is LJYOXUVVSKPLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-2-3-6-14-9-5-4-8(7-11-9)10(12)13/h1,4-5,7H,3,6H2,(H,12,13).
What are the key properties of 6-but-3-ynylsulfanylpyridine-3-carboxylic acid?
6-but-3-ynylsulfanylpyridine-3-carboxylic acid has a molecular weight of 207.25 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-ynylsulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 61305128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).