3,4-dihydro-1H-spiro[quinazoline-2,4'-thiane]-4-one

• ChemBase ID: 124787
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: C1(=O)NC2(Nc3c1cccc3)CCSCC2
• Canonical SMILES: O=C1NC2(CCSCC2)Nc2c1cccc2
• InChI: InChI=1S/C12H14N2OS/c15-11-9-3-1-2-4-10(9)13-12(14-11)5-7-16-8-6-12/h1-4,13H,5-8H2,(H,14,15)
• InChIKey: ODYSTGFFNRXWOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-1H-spiro[quinazoline-2,4'-thiane]-4-one
• IUPAC Traditional name: 1,3-dihydrospiro[quinazoline-2,4'-thiane]-4-one
• Synonyms: 2',3',5',6'-tetrahydro-1H-spiro[quinazoline-2,4'-thiopyran]-4(3H)-one

Database IDs

• PubChem SID: 162219140
• PubChem CID: 25332604

CALCULATED PROPERTIES

• Acid pKa: 13.272266
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7725801
• LogD (pH = 7.4): 2.7725797
• Log P: 2.7725804
• Molar Refractivity: 67.0588 cm^3
• Polarizability: 25.111723 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true