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

C9H7ClN2O2S — CID 107059253

IUPAC3-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid
SMILESN#Cc1ccnc(SCCC(=O)O)c1Cl
InChIInChI=1S/C9H7ClN2O2S/c10-8-6(5-11)1-3-12-9(8)15-4-2-7(13)14/h1,3H,2,4H2,(H,13,14)
InChIKeyYFQIRUPQRMSCEW-UHFFFAOYSA-N
MW242.69 g/mol
LogP2.17
Rot. Bonds4

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

3-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 107059253) has the molecular formula C9H7ClN2O2S and a molecular weight of 242.69 g/mol. Its IUPAC name is 3-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID107059253
Molecular FormulaC9H7ClN2O2S
Molecular Weight242.69 g/mol
Exact Mass241.99
IUPAC Name3-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid
SMILESN#Cc1ccnc(SCCC(=O)O)c1Cl
InChIInChI=1S/C9H7ClN2O2S/c10-8-6(5-11)1-3-12-9(8)15-4-2-7(13)14/h1,3H,2,4H2,(H,13,14)
InChIKeyYFQIRUPQRMSCEW-UHFFFAOYSA-N
XLogP2.17
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]ethanesulfonamide
CID 107061618
2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid
CID 107059255
2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
CID 107059289
3-chloro-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carbonitrile
CID 107060790
3-chloro-2-(4-chlorophenyl)sulfanylpyridine-4-carbonitrile
CID 107060679
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid
CID 19059695
3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 61373345
5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid
CID 107059311
2-(2-bromophenyl)sulfanyl-3-chloropyridine-4-carbonitrile
CID 107060721
3-chloro-2-pyrimidin-4-ylsulfanylpyridine-4-carbonitrile
CID 107060763
3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 107063827
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
CID 19059694

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid (CID 107059253) is 3-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid is N#Cc1ccnc(SCCC(=O)O)c1Cl.
What is the InChIKey of 3-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is YFQIRUPQRMSCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S/c10-8-6(5-11)1-3-12-9(8)15-4-2-7(13)14/h1,3H,2,4H2,(H,13,14).
What are the key properties of 3-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid?
3-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 242.69 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 107059253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).