4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid

C17H19NO2S — CID 79561720

IUPAC4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(CSc2ccnc(C(=O)O)c2)cc1
InChIInChI=1S/C17H19NO2S/c1-17(2,3)13-6-4-12(5-7-13)11-21-14-8-9-18-15(10-14)16(19)20/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyRXEZAFMYGSUHSD-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.37
Rot. Bonds4

About 4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid

4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid (PubChem CID 79561720) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
PubChem CID79561720
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(CSc2ccnc(C(=O)O)c2)cc1
InChIInChI=1S/C17H19NO2S/c1-17(2,3)13-6-4-12(5-7-13)11-21-14-8-9-18-15(10-14)16(19)20/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyRXEZAFMYGSUHSD-UHFFFAOYSA-N
XLogP4.37
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid
CID 79561374
4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid
CID 43330711
4-[(1-methylpyrazol-4-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79555153
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554377
4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid
CID 114471358
4-[(2,5-difluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554389
4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554724
4-but-2-enylsulfanylpyridine-2-carboxylic acid
CID 79554712
4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554641
4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79561719
4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63883811
4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 112736376

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid (CID 79561720) is 4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid is CC(C)(C)c1ccc(CSc2ccnc(C(=O)O)c2)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The InChIKey is RXEZAFMYGSUHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-17(2,3)13-6-4-12(5-7-13)11-21-14-8-9-18-15(10-14)16(19)20/h4-10H,11H2,1-3H3,(H,19,20).
What are the key properties of 4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid?
4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid has a molecular weight of 301.41 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 79561720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).