6-(4-tert-butylphenyl)sulfanyl-5-chloropyridine-3-carboxylic acid

C16H16ClNO2S — CID 43153071

IUPAC6-(4-tert-butylphenyl)sulfanyl-5-chloropyridine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(Sc2ncc(C(=O)O)cc2Cl)cc1
InChIInChI=1S/C16H16ClNO2S/c1-16(2,3)11-4-6-12(7-5-11)21-14-13(17)8-10(9-18-14)15(19)20/h4-9H,1-3H3,(H,19,20)
InChIKeyAQGSIZMWDDDXPZ-UHFFFAOYSA-N
MW321.83 g/mol
LogP4.88
Rot. Bonds3

About 6-(4-tert-butylphenyl)sulfanyl-5-chloropyridine-3-carboxylic acid

6-(4-tert-butylphenyl)sulfanyl-5-chloropyridine-3-carboxylic acid (PubChem CID 43153071) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)sulfanyl-5-chloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)sulfanyl-5-chloropyridine-3-carboxylic acid
PubChem CID43153071
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name6-(4-tert-butylphenyl)sulfanyl-5-chloropyridine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(Sc2ncc(C(=O)O)cc2Cl)cc1
InChIInChI=1S/C16H16ClNO2S/c1-16(2,3)11-4-6-12(7-5-11)21-14-13(17)8-10(9-18-14)15(19)20/h4-9H,1-3H3,(H,19,20)
InChIKeyAQGSIZMWDDDXPZ-UHFFFAOYSA-N
XLogP4.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-6-naphthalen-2-ylsulfanylpyridine-3-carboxylic acid
CID 43519129
5-chloro-6-(2-methylfuran-3-yl)sulfanylpyridine-3-carboxylic acid
CID 107779300
2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid
CID 63537878
2-(4-tert-butylphenyl)sulfanyl-3,5,6-trichloropyridine
CID 102752274
5-chloro-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylic acid
CID 135933580
4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid
CID 43330711
5-amino-6-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid
CID 81438970
4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one
CID 114791065
5-amino-6-(3,4-difluorophenyl)sulfanylpyridine-3-carboxylic acid
CID 81440018
6-butan-2-yloxy-5-chloropyridine-3-carboxylic acid
CID 60903616
5-chloro-6-(2,6-dichlorophenyl)sulfanylpyridine-3-carboxamide
CID 55809561
1-[5-(4-tert-butylphenyl)sulfanyl-2-pyridinyl]ethanone
CID 83119793

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)sulfanyl-5-chloropyridine-3-carboxylic acid?
The IUPAC name of 6-(4-tert-butylphenyl)sulfanyl-5-chloropyridine-3-carboxylic acid (CID 43153071) is 6-(4-tert-butylphenyl)sulfanyl-5-chloropyridine-3-carboxylic acid.
What is the SMILES notation for 6-(4-tert-butylphenyl)sulfanyl-5-chloropyridine-3-carboxylic acid?
The canonical SMILES for 6-(4-tert-butylphenyl)sulfanyl-5-chloropyridine-3-carboxylic acid is CC(C)(C)c1ccc(Sc2ncc(C(=O)O)cc2Cl)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)sulfanyl-5-chloropyridine-3-carboxylic acid?
The InChIKey is AQGSIZMWDDDXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-16(2,3)11-4-6-12(7-5-11)21-14-13(17)8-10(9-18-14)15(19)20/h4-9H,1-3H3,(H,19,20).
What are the key properties of 6-(4-tert-butylphenyl)sulfanyl-5-chloropyridine-3-carboxylic acid?
6-(4-tert-butylphenyl)sulfanyl-5-chloropyridine-3-carboxylic acid has a molecular weight of 321.83 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)sulfanyl-5-chloropyridine-3-carboxylic acid is sourced from PubChem (CID 43153071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).