2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid

C9H8ClNO2S — CID 82238192

IUPAC2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SC/C=C/Cl)c1
InChIInChI=1S/C9H8ClNO2S/c10-3-1-5-14-8-6-7(9(12)13)2-4-11-8/h1-4,6H,5H2,(H,12,13)/b3-1+
InChIKeyOESMHMWCTAAMAK-HNQUOIGGSA-N
MW229.69 g/mol
LogP2.62
Rot. Bonds4

About 2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid

2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid (PubChem CID 82238192) has the molecular formula C9H8ClNO2S and a molecular weight of 229.69 g/mol. Its IUPAC name is 2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid
PubChem CID82238192
Molecular FormulaC9H8ClNO2S
Molecular Weight229.69 g/mol
Exact Mass229.00
IUPAC Name2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SC/C=C/Cl)c1
InChIInChI=1S/C9H8ClNO2S/c10-3-1-5-14-8-6-7(9(12)13)2-4-11-8/h1-4,6H,5H2,(H,12,13)/b3-1+
InChIKeyOESMHMWCTAAMAK-HNQUOIGGSA-N
XLogP2.62
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid
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2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid
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2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 64771602
2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid
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2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid
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2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61482179
2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid
CID 61300873
2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid (CID 82238192) is 2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid is O=C(O)c1ccnc(SC/C=C/Cl)c1.
What is the InChIKey of 2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid?
The InChIKey is OESMHMWCTAAMAK-HNQUOIGGSA-N. The full InChI is InChI=1S/C9H8ClNO2S/c10-3-1-5-14-8-6-7(9(12)13)2-4-11-8/h1-4,6H,5H2,(H,12,13)/b3-1+.
What are the key properties of 2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid?
2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid has a molecular weight of 229.69 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 82238192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).