3-ethyl-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 231448
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CC
• Canonical SMILES: CCn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C10H10N2OS/c1-2-12-9(13)7-5-3-4-6-8(7)11-10(12)14/h3-6H,2H2,1H3,(H,11,14)
• InChIKey: OCZQWRFOQPLYPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-ethyl-2-sulfanylquinazolin-4-one
• Synonyms: 3-Ethyl-2-mercapto-3H-quinazolin-4-one

Database IDs

• CAS Number: 13906-08-6
• MDL Number: MFCD00126093
• PubChem SID: 164287358
• PubChem CID: 707860

CALCULATED PROPERTIES

• Acid pKa: 6.4737825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3026125
• LogD (pH = 7.4): 1.5737715
• Log P: 2.340836
• Molar Refractivity: 60.3035 cm^3
• Polarizability: 21.748793 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 1.875

Product Information

• Purity: 95%