2-(methylsulfanyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one

• ChemBase ID: 292249
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: O=c1[nH]c(SC)nc2c1CCCC2
• Canonical SMILES: CSc1nc2CCCCc2c(=O)[nH]1
• InChI: InChI=1S/C9H12N2OS/c1-13-9-10-7-5-3-2-4-6(7)8(12)11-9/h2-5H2,1H3,(H,10,11,12)
• InChIKey: UCIOWMDHSRPCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
• IUPAC Traditional name: 2-(methylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• Synonyms: 2-(Methylthio)-5,6,7,8-tetrahydroquinazolin-4(3H)-one; 4(3H)-Quinazolinone, 5,6,7,8-tetrahydro-2-(methylthio)-

Database IDs

• CAS Number: 34170-21-3
• MDL Number: MFCD08744204
• PubChem SID: 180677780
• PubChem CID: 1480190

CALCULATED PROPERTIES

• Acid pKa: 7.6747813
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9632607
• LogD (pH = 7.4): 1.8063471
• Log P: 1.9658251
• Molar Refractivity: 54.768 cm^3
• Polarizability: 20.639572 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%