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

C12H17NO2S — CID 81053792

IUPAC4-butylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid
SMILESCCCCSc1cc(C)nc(C)c1C(=O)O
InChIInChI=1S/C12H17NO2S/c1-4-5-6-16-10-7-8(2)13-9(3)11(10)12(14)15/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyRSRKLHVNJSNRHO-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.29
Rot. Bonds5

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

4-butylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid (PubChem CID 81053792) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-butylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-butylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid
PubChem CID81053792
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name4-butylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid
SMILESCCCCSc1cc(C)nc(C)c1C(=O)O
InChIInChI=1S/C12H17NO2S/c1-4-5-6-16-10-7-8(2)13-9(3)11(10)12(14)15/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyRSRKLHVNJSNRHO-UHFFFAOYSA-N
XLogP3.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 4-butylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid (CID 81053792) is 4-butylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-butylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 4-butylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid is CCCCSc1cc(C)nc(C)c1C(=O)O.
What is the InChIKey of 4-butylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is RSRKLHVNJSNRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-4-5-6-16-10-7-8(2)13-9(3)11(10)12(14)15/h7H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 4-butylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid?
4-butylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 239.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 81053792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).