2-[2-(3-methoxypropoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid

C14H21NO4S — CID 103177424

IUPAC2-[2-(3-methoxypropoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
SMILESCOCCCOCCSc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C14H21NO4S/c1-10-9-11(2)15-13(12(10)14(16)17)20-8-7-19-6-4-5-18-3/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyVFTTZCQZWVHSSN-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.54
Rot. Bonds9

About 2-[2-(3-methoxypropoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid

2-[2-(3-methoxypropoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 103177424) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-[2-(3-methoxypropoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-methoxypropoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID103177424
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-[2-(3-methoxypropoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
SMILESCOCCCOCCSc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C14H21NO4S/c1-10-9-11(2)15-13(12(10)14(16)17)20-8-7-19-6-4-5-18-3/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyVFTTZCQZWVHSSN-UHFFFAOYSA-N
XLogP2.54
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-methoxypropoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(3-methoxypropoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid (CID 103177424) is 2-[2-(3-methoxypropoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(3-methoxypropoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(3-methoxypropoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid is COCCCOCCSc1nc(C)cc(C)c1C(=O)O.
What is the InChIKey of 2-[2-(3-methoxypropoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is VFTTZCQZWVHSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-10-9-11(2)15-13(12(10)14(16)17)20-8-7-19-6-4-5-18-3/h9H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-(3-methoxypropoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
2-[2-(3-methoxypropoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 299.39 g/mol, XLogP of 2.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxypropoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 103177424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).