2-(dodecylsulfanyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 273629
• Molecular Formular: C20H30N2OS
• Molecular Mass: 346.53
• Monoisotopic Mass: 346.20788459
• SMILES: [nH]1c(=O)c2c(nc1SCCCCCCCCCCCC)cccc2
• Canonical SMILES: CCCCCCCCCCCCSc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H30N2OS/c1-2-3-4-5-6-7-8-9-10-13-16-24-20-21-18-15-12-11-14-17(18)19(23)22-20/h11-12,14-15H,2-10,13,16H2,1H3,(H,21,22,23)
• InChIKey: WDXYAAWTHSXLEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dodecylsulfanyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-(dodecylsulfanyl)-3H-quinazolin-4-one
• Synonyms: 2-(dodecylsulfanyl)-3,4-dihydroquinazolin-4-one

Database IDs

• MDL Number: MFCD18785525
• PubChem SID: 164329539
• PubChem CID: 54592886

CALCULATED PROPERTIES

• Acid pKa: 9.086362
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.9238167
• LogD (pH = 7.4): 6.9162602
• Log P: 6.9240317
• Molar Refractivity: 106.04 cm^3
• Polarizability: 40.176422 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 7.298

Product Information

• Purity: 95%