4-chloro-2-(methylsulfanyl)quinazoline

• ChemBase ID: 807613
• Molecular Formular: C9H7ClN2S
• Molecular Mass: 210.68328
• Monoisotopic Mass: 210.00184691
• SMILES: c1ccc2nc(nc(c2c1)Cl)SC
• Canonical SMILES: CSc1nc2ccccc2c(n1)Cl
• InChI: InChI=1S/C9H7ClN2S/c1-13-9-11-7-5-3-2-4-6(7)8(10)12-9/h2-5H,1H3
• InChIKey: TUXSOCFQUJMNEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(methylsulfanyl)quinazoline
• IUPAC Traditional name: 4-chloro-2-(methylsulfanyl)quinazoline
• Synonyms: 4-CHLORO-2-(METHYLTHIO)QUINAZOLINE

Database IDs

• CAS Number: 58803-74-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5562642
• LogD (pH = 7.4): 3.5562873
• Log P: 3.5562875
• Molar Refractivity: 57.3715 cm^3
• Polarizability: 22.909018 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%