9-propan-2-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one

C12H12N2O2S — CID 75488844

IUPAC9-propan-2-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
SMILESCC(C)C1CC(=O)Oc2ccc3nsnc3c21
InChIInChI=1S/C12H12N2O2S/c1-6(2)7-5-10(15)16-9-4-3-8-12(11(7)9)14-17-13-8/h3-4,6-7H,5H2,1-2H3
InChIKeySNPOQQUPGAOHDN-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.74
Rot. Bonds1

About 9-propan-2-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one

9-propan-2-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one (PubChem CID 75488844) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 9-propan-2-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one.

Molecular Properties

Compound Name9-propan-2-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
PubChem CID75488844
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name9-propan-2-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
SMILESCC(C)C1CC(=O)Oc2ccc3nsnc3c21
InChIInChI=1S/C12H12N2O2S/c1-6(2)7-5-10(15)16-9-4-3-8-12(11(7)9)14-17-13-8/h3-4,6-7H,5H2,1-2H3
InChIKeySNPOQQUPGAOHDN-UHFFFAOYSA-N
XLogP2.74
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The IUPAC name of 9-propan-2-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one (CID 75488844) is 9-propan-2-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one.
What is the SMILES notation for 9-propan-2-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The canonical SMILES for 9-propan-2-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one is CC(C)C1CC(=O)Oc2ccc3nsnc3c21.
What is the InChIKey of 9-propan-2-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The InChIKey is SNPOQQUPGAOHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-6(2)7-5-10(15)16-9-4-3-8-12(11(7)9)14-17-13-8/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 9-propan-2-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
9-propan-2-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one has a molecular weight of 248.31 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one is sourced from PubChem (CID 75488844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).