3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid

C11H12N2O2S — CID 19059694

IUPAC3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
SMILESCc1cc(C)c(C#N)c(SCCC(=O)O)n1
InChIInChI=1S/C11H12N2O2S/c1-7-5-8(2)13-11(9(7)6-12)16-4-3-10(14)15/h5H,3-4H2,1-2H3,(H,14,15)
InChIKeyIEHHENMIKFRWBD-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.14
Rot. Bonds4

About 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid

3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 19059694) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID19059694
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
SMILESCc1cc(C)c(C#N)c(SCCC(=O)O)n1
InChIInChI=1S/C11H12N2O2S/c1-7-5-8(2)13-11(9(7)6-12)16-4-3-10(14)15/h5H,3-4H2,1-2H3,(H,14,15)
InChIKeyIEHHENMIKFRWBD-UHFFFAOYSA-N
XLogP2.14
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid (CID 19059694) is 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid is Cc1cc(C)c(C#N)c(SCCC(=O)O)n1.
What is the InChIKey of 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is IEHHENMIKFRWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7-5-8(2)13-11(9(7)6-12)16-4-3-10(14)15/h5H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid?
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 236.30 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 19059694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).