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

• ChemBase ID: 230080
• Molecular Formular: C14H18N2OS
• Molecular Mass: 262.37052
• Monoisotopic Mass: 262.11398421
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCCCCC
• Canonical SMILES: CCCCCCn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C14H18N2OS/c1-2-3-4-7-10-16-13(17)11-8-5-6-9-12(11)15-14(16)18/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,18)
• InChIKey: LRZRCLMFQJSTGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152463
• PubChem SID: 164285990
• PubChem CID: 2345100

CALCULATED PROPERTIES

• Acid pKa: 6.636057
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.169333
• LogD (pH = 7.4): 3.5163422
• Log P: 4.1970644
• Molar Refractivity: 78.6305 cm^3
• Polarizability: 29.11208 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.991

Product Information

• Purity: 95%