4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid

C16H17NO2S — CID 43330711

IUPAC4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Sc2ccnc(C(=O)O)c2)cc1
InChIInChI=1S/C16H17NO2S/c1-16(2,3)11-4-6-12(7-5-11)20-13-8-9-17-14(10-13)15(18)19/h4-10H,1-3H3,(H,18,19)
InChIKeyDYWASWHPANMBGN-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.23
Rot. Bonds3

About 4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid

4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid (PubChem CID 43330711) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid
PubChem CID43330711
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Sc2ccnc(C(=O)O)c2)cc1
InChIInChI=1S/C16H17NO2S/c1-16(2,3)11-4-6-12(7-5-11)20-13-8-9-17-14(10-13)15(18)19/h4-10H,1-3H3,(H,18,19)
InChIKeyDYWASWHPANMBGN-UHFFFAOYSA-N
XLogP4.23
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79561720
2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 104501123
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554377
4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid
CID 79554205
4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 79554477
4-(5-methylpyrimidin-2-yl)sulfanylpyridine-2-carboxylic acid
CID 61382658
4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid
CID 107303411
4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 113321077
1-[5-(4-tert-butylphenyl)sulfanyl-2-pyridinyl]ethanone
CID 83119793
4-(6-methylpyrimidin-4-yl)sulfanylpyridine-2-carboxylic acid
CID 79554237
4-(2,4-dimethylphenyl)sulfanylpyridine-2-carboxylic acid
CID 43326175
4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid
CID 79561374

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid (CID 43330711) is 4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid is CC(C)(C)c1ccc(Sc2ccnc(C(=O)O)c2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid?
The InChIKey is DYWASWHPANMBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-16(2,3)11-4-6-12(7-5-11)20-13-8-9-17-14(10-13)15(18)19/h4-10H,1-3H3,(H,18,19).
What are the key properties of 4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid?
4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid has a molecular weight of 287.38 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 43330711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).