2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid

C12H17NO3S — CID 60676413

IUPAC2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCCOCCSc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C12H17NO3S/c1-4-16-5-6-17-11-10(12(14)15)8(2)7-9(3)13-11/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyDYMHXLJSFMTAKJ-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.53
Rot. Bonds6

About 2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid

2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 60676413) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID60676413
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCCOCCSc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C12H17NO3S/c1-4-16-5-6-17-11-10(12(14)15)8(2)7-9(3)13-11/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyDYMHXLJSFMTAKJ-UHFFFAOYSA-N
XLogP2.53
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid (CID 60676413) is 2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid is CCOCCSc1nc(C)cc(C)c1C(=O)O.
What is the InChIKey of 2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is DYMHXLJSFMTAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-4-16-5-6-17-11-10(12(14)15)8(2)7-9(3)13-11/h7H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 60676413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).