3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one

C12H12N2O2S — CID 80712974

IUPAC3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1C1CCOC1
InChIInChI=1S/C12H12N2O2S/c15-11-9-3-1-2-4-10(9)13-12(17)14(11)8-5-6-16-7-8/h1-4,8H,5-7H2,(H,13,17)
InChIKeyJJIUYSCRAIZTLV-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.02
Rot. Bonds1

About 3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one

3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 80712974) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID80712974
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1C1CCOC1
InChIInChI=1S/C12H12N2O2S/c15-11-9-3-1-2-4-10(9)13-12(17)14(11)8-5-6-16-7-8/h1-4,8H,5-7H2,(H,13,17)
InChIKeyJJIUYSCRAIZTLV-UHFFFAOYSA-N
XLogP2.02
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one (CID 80712974) is 3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1C1CCOC1.
What is the InChIKey of 3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is JJIUYSCRAIZTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c15-11-9-3-1-2-4-10(9)13-12(17)14(11)8-5-6-16-7-8/h1-4,8H,5-7H2,(H,13,17).
What are the key properties of 3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 248.31 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 80712974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).