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

C11H12N2O2S — CID 5175428

IUPAC2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
SMILESCc1cc(C)c(C#N)c(SC(C)C(=O)O)n1
InChIInChI=1S/C11H12N2O2S/c1-6-4-7(2)13-10(9(6)5-12)16-8(3)11(14)15/h4,8H,1-3H3,(H,14,15)
InChIKeyZJCHMPMIGDJQDU-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.14
Rot. Bonds3

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

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 5175428) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID5175428
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
SMILESCc1cc(C)c(C#N)c(SC(C)C(=O)O)n1
InChIInChI=1S/C11H12N2O2S/c1-6-4-7(2)13-10(9(6)5-12)16-8(3)11(14)15/h4,8H,1-3H3,(H,14,15)
InChIKeyZJCHMPMIGDJQDU-UHFFFAOYSA-N
XLogP2.14
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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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Related Compounds

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N,N-dimethylpropanamide
CID 51209606
2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 53269873
(2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclopropylpropanamide
CID 40552290
(2R)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclopropylpropanamide
CID 40552292
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)propanamide
CID 134037737
(2R)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 40552294
4,6-dimethyl-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile
CID 40953021
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 42981996
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 46624921
2-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 24674777
N-(benzylcarbamoyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide
CID 51236112
ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate
CID 5120726

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid (CID 5175428) is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid is Cc1cc(C)c(C#N)c(SC(C)C(=O)O)n1.
What is the InChIKey of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is ZJCHMPMIGDJQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-6-4-7(2)13-10(9(6)5-12)16-8(3)11(14)15/h4,8H,1-3H3,(H,14,15).
What are the key properties of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid?
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 236.30 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 5175428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).