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

C10H14N2O2S — CID 63653201

IUPAC2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCCN)n1
InChIInChI=1S/C10H14N2O2S/c1-6-5-7(2)12-9(15-4-3-11)8(6)10(13)14/h5H,3-4,11H2,1-2H3,(H,13,14)
InChIKeyKQKVWGJDTXTWQG-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.45
Rot. Bonds4

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

2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 63653201) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID63653201
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCCN)n1
InChIInChI=1S/C10H14N2O2S/c1-6-5-7(2)12-9(15-4-3-11)8(6)10(13)14/h5H,3-4,11H2,1-2H3,(H,13,14)
InChIKeyKQKVWGJDTXTWQG-UHFFFAOYSA-N
XLogP1.45
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid (CID 63653201) is 2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(SCCN)n1.
What is the InChIKey of 2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is KQKVWGJDTXTWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-6-5-7(2)12-9(15-4-3-11)8(6)10(13)14/h5H,3-4,11H2,1-2H3,(H,13,14).
What are the key properties of 2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 226.30 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 63653201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).