2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid

C16H16ClNO2S — CID 63537878

IUPAC2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(Sc2nc(Cl)ccc2C(=O)O)cc1
InChIInChI=1S/C16H16ClNO2S/c1-16(2,3)10-4-6-11(7-5-10)21-14-12(15(19)20)8-9-13(17)18-14/h4-9H,1-3H3,(H,19,20)
InChIKeyLVQXLTCFFJTDLL-UHFFFAOYSA-N
MW321.83 g/mol
LogP4.88
Rot. Bonds3

About 2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid

2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid (PubChem CID 63537878) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid
PubChem CID63537878
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(Sc2nc(Cl)ccc2C(=O)O)cc1
InChIInChI=1S/C16H16ClNO2S/c1-16(2,3)10-4-6-11(7-5-10)21-14-12(15(19)20)8-9-13(17)18-14/h4-9H,1-3H3,(H,19,20)
InChIKeyLVQXLTCFFJTDLL-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid (CID 63537878) is 2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid is CC(C)(C)c1ccc(Sc2nc(Cl)ccc2C(=O)O)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid?
The InChIKey is LVQXLTCFFJTDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-16(2,3)10-4-6-11(7-5-10)21-14-12(15(19)20)8-9-13(17)18-14/h4-9H,1-3H3,(H,19,20).
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid?
2-(4-tert-butylphenyl)sulfanyl-6-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 2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid is sourced from PubChem (CID 63537878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).