4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid

C10H13NO2S — CID 81053869

IUPAC4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid
SMILESCCSc1cc(C)nc(C)c1C(=O)O
InChIInChI=1S/C10H13NO2S/c1-4-14-8-5-6(2)11-7(3)9(8)10(12)13/h5H,4H2,1-3H3,(H,12,13)
InChIKeyMRNSCQQLJBSNPS-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.51
Rot. Bonds3

About 4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid

4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid (PubChem CID 81053869) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid
PubChem CID81053869
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid
SMILESCCSc1cc(C)nc(C)c1C(=O)O
InChIInChI=1S/C10H13NO2S/c1-4-14-8-5-6(2)11-7(3)9(8)10(12)13/h5H,4H2,1-3H3,(H,12,13)
InChIKeyMRNSCQQLJBSNPS-UHFFFAOYSA-N
XLogP2.51
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid (CID 81053869) is 4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid is CCSc1cc(C)nc(C)c1C(=O)O.
What is the InChIKey of 4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is MRNSCQQLJBSNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-4-14-8-5-6(2)11-7(3)9(8)10(12)13/h5H,4H2,1-3H3,(H,12,13).
What are the key properties of 4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid?
4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 211.29 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 81053869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).