4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid

C11H15NO2S — CID 63883811

IUPAC4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid
SMILESCC(C)(C)SCc1ccnc(C(=O)O)c1
InChIInChI=1S/C11H15NO2S/c1-11(2,3)15-7-8-4-5-12-9(6-8)10(13)14/h4-6H,7H2,1-3H3,(H,13,14)
InChIKeyJXVMHNFEEVUNBY-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.81
Rot. Bonds3

About 4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid

4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid (PubChem CID 63883811) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid
PubChem CID63883811
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid
SMILESCC(C)(C)SCc1ccnc(C(=O)O)c1
InChIInChI=1S/C11H15NO2S/c1-11(2,3)15-7-8-4-5-12-9(6-8)10(13)14/h4-6H,7H2,1-3H3,(H,13,14)
InChIKeyJXVMHNFEEVUNBY-UHFFFAOYSA-N
XLogP2.81
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(methylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63884403
4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid
CID 107760823
4-[(4-tert-butylpiperazin-1-yl)methyl]pyridine-2-carboxylic acid
CID 63881276
4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 112736376
4-(aminomethyl)pyridine-2-carboxylic acid;hydrochloride
CID 139035417
4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79561720
4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 63886335
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 160827228
4-docosylpyridine-2-carboxylic acid
CID 174759337
4-[(1-methylpyrazol-4-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79555153
4-[(dibutylamino)methyl]pyridine-2-carboxylic acid
CID 63880878
4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid
CID 43330711

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid (CID 63883811) is 4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid is CC(C)(C)SCc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid?
The InChIKey is JXVMHNFEEVUNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-11(2,3)15-7-8-4-5-12-9(6-8)10(13)14/h4-6H,7H2,1-3H3,(H,13,14).
What are the key properties of 4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid?
4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid has a molecular weight of 225.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 63883811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).