6-(4-tert-butylphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide

C17H17NO3S — CID 162676746

IUPAC6-(4-tert-butylphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide
SMILESCC(C)(C)c1ccc(-c2cnc3c(c2)C=CS(=O)(=O)O3)cc1
InChIInChI=1S/C17H17NO3S/c1-17(2,3)15-6-4-12(5-7-15)14-10-13-8-9-22(19,20)21-16(13)18-11-14/h4-11H,1-3H3
InChIKeyCVZYJFKHKWRJCT-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.74
Rot. Bonds1

About 6-(4-tert-butylphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide

6-(4-tert-butylphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide (PubChem CID 162676746) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide
PubChem CID162676746
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name6-(4-tert-butylphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide
SMILESCC(C)(C)c1ccc(-c2cnc3c(c2)C=CS(=O)(=O)O3)cc1
InChIInChI=1S/C17H17NO3S/c1-17(2,3)15-6-4-12(5-7-15)14-10-13-8-9-22(19,20)21-16(13)18-11-14/h4-11H,1-3H3
InChIKeyCVZYJFKHKWRJCT-UHFFFAOYSA-N
XLogP3.74
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide?
The IUPAC name of 6-(4-tert-butylphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide (CID 162676746) is 6-(4-tert-butylphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide.
What is the SMILES notation for 6-(4-tert-butylphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide?
The canonical SMILES for 6-(4-tert-butylphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide is CC(C)(C)c1ccc(-c2cnc3c(c2)C=CS(=O)(=O)O3)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide?
The InChIKey is CVZYJFKHKWRJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-17(2,3)15-6-4-12(5-7-15)14-10-13-8-9-22(19,20)21-16(13)18-11-14/h4-11H,1-3H3.
What are the key properties of 6-(4-tert-butylphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide?
6-(4-tert-butylphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide has a molecular weight of 315.39 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide is sourced from PubChem (CID 162676746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).