6-but-2-enylsulfanylpyridine-3-carboxylic acid

C10H11NO2S — CID 61305104

IUPAC6-but-2-enylsulfanylpyridine-3-carboxylic acid
SMILESCC=CCSc1ccc(C(=O)O)cn1
InChIInChI=1S/C10H11NO2S/c1-2-3-6-14-9-5-4-8(7-11-9)10(12)13/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyCCRYQSRKXJYKMY-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.45
Rot. Bonds4

About 6-but-2-enylsulfanylpyridine-3-carboxylic acid

6-but-2-enylsulfanylpyridine-3-carboxylic acid (PubChem CID 61305104) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 6-but-2-enylsulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-but-2-enylsulfanylpyridine-3-carboxylic acid
PubChem CID61305104
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name6-but-2-enylsulfanylpyridine-3-carboxylic acid
SMILESCC=CCSc1ccc(C(=O)O)cn1
InChIInChI=1S/C10H11NO2S/c1-2-3-6-14-9-5-4-8(7-11-9)10(12)13/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyCCRYQSRKXJYKMY-UHFFFAOYSA-N
XLogP2.45
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
CID 43617633
6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid
CID 61304813
6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid
CID 61485145
6-but-3-ynylsulfanylpyridine-3-carboxylic acid
CID 61305128
6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
CID 79629157
6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61299342
3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid
CID 80556531
6-[(1-methylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 82865808
6-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61301472
6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 114929992
6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 64801750
6-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61304825

Frequently Asked Questions

What is the IUPAC name of 6-but-2-enylsulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-but-2-enylsulfanylpyridine-3-carboxylic acid (CID 61305104) is 6-but-2-enylsulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-but-2-enylsulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-but-2-enylsulfanylpyridine-3-carboxylic acid is CC=CCSc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-but-2-enylsulfanylpyridine-3-carboxylic acid?
The InChIKey is CCRYQSRKXJYKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-2-3-6-14-9-5-4-8(7-11-9)10(12)13/h2-5,7H,6H2,1H3,(H,12,13).
What are the key properties of 6-but-2-enylsulfanylpyridine-3-carboxylic acid?
6-but-2-enylsulfanylpyridine-3-carboxylic acid has a molecular weight of 209.27 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-2-enylsulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 61305104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).