6-phenyloxathiino[6,5-b]pyridine 2,2-dioxide

C13H9NO3S — CID 162671950

IUPAC6-phenyloxathiino[6,5-b]pyridine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-c3ccccc3)cnc2O1
InChIInChI=1S/C13H9NO3S/c15-18(16)7-6-11-8-12(9-14-13(11)17-18)10-4-2-1-3-5-10/h1-9H
InChIKeyBEUBCPQEVZGSKB-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.44
Rot. Bonds1

About 6-phenyloxathiino[6,5-b]pyridine 2,2-dioxide

6-phenyloxathiino[6,5-b]pyridine 2,2-dioxide (PubChem CID 162671950) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 6-phenyloxathiino[6,5-b]pyridine 2,2-dioxide.

Molecular Properties

Compound Name6-phenyloxathiino[6,5-b]pyridine 2,2-dioxide
PubChem CID162671950
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name6-phenyloxathiino[6,5-b]pyridine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-c3ccccc3)cnc2O1
InChIInChI=1S/C13H9NO3S/c15-18(16)7-6-11-8-12(9-14-13(11)17-18)10-4-2-1-3-5-10/h1-9H
InChIKeyBEUBCPQEVZGSKB-UHFFFAOYSA-N
XLogP2.44
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.44
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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Related Compounds

CID 162032669
CID 162032669
CID 162645228
CID 162645228
CID 162646445
CID 162646445
CID 162650591
CID 162650591
CID 162653079
CID 162653079
CID 162655206
CID 162655206
CID 162666957
CID 162666957
CID 162670669
CID 162670669
CID 162675433
CID 162675433
CID 162676746
CID 162676746
CID 14360974
CID 14360974
CID 11231236
CID 11231236

Frequently Asked Questions

What is the IUPAC name of 6-phenyloxathiino[6,5-b]pyridine 2,2-dioxide?
The IUPAC name of 6-phenyloxathiino[6,5-b]pyridine 2,2-dioxide (CID 162671950) is 6-phenyloxathiino[6,5-b]pyridine 2,2-dioxide.
What is the SMILES notation for 6-phenyloxathiino[6,5-b]pyridine 2,2-dioxide?
The canonical SMILES for 6-phenyloxathiino[6,5-b]pyridine 2,2-dioxide is O=S1(=O)C=Cc2cc(-c3ccccc3)cnc2O1.
What is the InChIKey of 6-phenyloxathiino[6,5-b]pyridine 2,2-dioxide?
The InChIKey is BEUBCPQEVZGSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c15-18(16)7-6-11-8-12(9-14-13(11)17-18)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 6-phenyloxathiino[6,5-b]pyridine 2,2-dioxide?
6-phenyloxathiino[6,5-b]pyridine 2,2-dioxide has a molecular weight of 259.29 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyloxathiino[6,5-b]pyridine 2,2-dioxide is sourced from PubChem (CID 162671950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).