2-[(6-ethoxy-2-pyridinyl)sulfanyl]-3-methylbutanoic acid

C12H17NO3S — CID 105355085

IUPAC2-[(6-ethoxy-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
SMILESCCOc1cccc(SC(C(=O)O)C(C)C)n1
InChIInChI=1S/C12H17NO3S/c1-4-16-9-6-5-7-10(13-9)17-11(8(2)3)12(14)15/h5-8,11H,4H2,1-3H3,(H,14,15)
InChIKeyJTXYAWHYCATGNK-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.68
Rot. Bonds6

About 2-[(6-ethoxy-2-pyridinyl)sulfanyl]-3-methylbutanoic acid

2-[(6-ethoxy-2-pyridinyl)sulfanyl]-3-methylbutanoic acid (PubChem CID 105355085) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[(6-ethoxy-2-pyridinyl)sulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(6-ethoxy-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
PubChem CID105355085
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-[(6-ethoxy-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
SMILESCCOc1cccc(SC(C(=O)O)C(C)C)n1
InChIInChI=1S/C12H17NO3S/c1-4-16-9-6-5-7-10(13-9)17-11(8(2)3)12(14)15/h5-8,11H,4H2,1-3H3,(H,14,15)
InChIKeyJTXYAWHYCATGNK-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-pyridazin-3-ylsulfanylbutanoic acid
CID 105355359
(2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid
CID 820742
2-(2-chloroethylsulfanyl)-6-ethoxypyridine
CID 63591488
2-[(6-ethoxy-2-pyridinyl)sulfanyl]aniline
CID 63589730
4-[(6-ethoxy-2-pyridinyl)sulfanyl]aniline
CID 63589015
3-[(6-methoxy-2-pyridinyl)sulfanyl]butan-2-ol
CID 107771109
2-ethoxy-6-(1-methylsulfanylethyl)pyridine
CID 126590909
2-ethoxy-6-ethylpyridine
CID 58662042
ethyl 4-[(6-ethoxy-2-pyridinyl)oxy]benzoate
CID 65019360
2-ethoxy-6-phenylpyridine
CID 58166184
2-[(6-ethoxy-2-pyridinyl)amino]-N-ethyl-N-methylpropanamide
CID 103111715
(6-pentan-2-ylsulfanyl-2-pyridinyl) methanesulfonate
CID 14330789

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-2-pyridinyl)sulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(6-ethoxy-2-pyridinyl)sulfanyl]-3-methylbutanoic acid (CID 105355085) is 2-[(6-ethoxy-2-pyridinyl)sulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(6-ethoxy-2-pyridinyl)sulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(6-ethoxy-2-pyridinyl)sulfanyl]-3-methylbutanoic acid is CCOc1cccc(SC(C(=O)O)C(C)C)n1.
What is the InChIKey of 2-[(6-ethoxy-2-pyridinyl)sulfanyl]-3-methylbutanoic acid?
The InChIKey is JTXYAWHYCATGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-4-16-9-6-5-7-10(13-9)17-11(8(2)3)12(14)15/h5-8,11H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-[(6-ethoxy-2-pyridinyl)sulfanyl]-3-methylbutanoic acid?
2-[(6-ethoxy-2-pyridinyl)sulfanyl]-3-methylbutanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-2-pyridinyl)sulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105355085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).