2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid

C9H7ClN2O2S — CID 107059255

IUPAC2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid
SMILESCC(Sc1nccc(C#N)c1Cl)C(=O)O
InChIInChI=1S/C9H7ClN2O2S/c1-5(9(13)14)15-8-7(10)6(4-11)2-3-12-8/h2-3,5H,1H3,(H,13,14)
InChIKeyYNGCHYLOQWNHDF-UHFFFAOYSA-N
MW242.69 g/mol
LogP2.17
Rot. Bonds3

About 2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid

2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 107059255) has the molecular formula C9H7ClN2O2S and a molecular weight of 242.69 g/mol. Its IUPAC name is 2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID107059255
Molecular FormulaC9H7ClN2O2S
Molecular Weight242.69 g/mol
Exact Mass241.99
IUPAC Name2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid
SMILESCC(Sc1nccc(C#N)c1Cl)C(=O)O
InChIInChI=1S/C9H7ClN2O2S/c1-5(9(13)14)15-8-7(10)6(4-11)2-3-12-8/h2-3,5H,1H3,(H,13,14)
InChIKeyYNGCHYLOQWNHDF-UHFFFAOYSA-N
XLogP2.17
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.69
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid
CID 107059253
5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid
CID 107059311
2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 53269793
(2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid
CID 753316
2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 55021351
3-chloro-2-(4-chlorophenyl)sulfanylpyridine-4-carbonitrile
CID 107060679
2-(2-bromophenyl)sulfanyl-3-chloropyridine-4-carbonitrile
CID 107060721
3-chloro-2-(4-methylpentan-2-yloxy)pyridine-4-carbonitrile
CID 107058766
2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
CID 107059289
2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-carbonitrile
CID 115697099
3-chloro-2-(propan-2-ylamino)pyridine-4-carbonitrile
CID 107056636
2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]ethanesulfonamide
CID 107061618

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid (CID 107059255) is 2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid is CC(Sc1nccc(C#N)c1Cl)C(=O)O.
What is the InChIKey of 2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is YNGCHYLOQWNHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S/c1-5(9(13)14)15-8-7(10)6(4-11)2-3-12-8/h2-3,5H,1H3,(H,13,14).
What are the key properties of 2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid?
2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 242.69 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 107059255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).