3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid

C15H12N2O2S — CID 19059695

IUPAC3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid
SMILESN#Cc1ccc(-c2ccccc2)nc1SCCC(=O)O
InChIInChI=1S/C15H12N2O2S/c16-10-12-6-7-13(11-4-2-1-3-5-11)17-15(12)20-9-8-14(18)19/h1-7H,8-9H2,(H,18,19)
InChIKeyWPABPUJFUQVHPG-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.19
Rot. Bonds5

About 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid

3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 19059695) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID19059695
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid
SMILESN#Cc1ccc(-c2ccccc2)nc1SCCC(=O)O
InChIInChI=1S/C15H12N2O2S/c16-10-12-6-7-13(11-4-2-1-3-5-11)17-15(12)20-9-8-14(18)19/h1-7H,8-9H2,(H,18,19)
InChIKeyWPABPUJFUQVHPG-UHFFFAOYSA-N
XLogP3.19
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid (CID 19059695) is 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid is N#Cc1ccc(-c2ccccc2)nc1SCCC(=O)O.
What is the InChIKey of 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is WPABPUJFUQVHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c16-10-12-6-7-13(11-4-2-1-3-5-11)17-15(12)20-9-8-14(18)19/h1-7H,8-9H2,(H,18,19).
What are the key properties of 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid?
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 284.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 19059695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).