4-chloro-2-(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline

• ChemBase ID: 292057
• Molecular Formular: C9H11ClN2S
• Molecular Mass: 214.71504
• Monoisotopic Mass: 214.03314704
• SMILES: CSc1nc(Cl)c2CCCCc2n1
• Canonical SMILES: CSc1nc2CCCCc2c(n1)Cl
• InChI: InChI=1S/C9H11ClN2S/c1-13-9-11-7-5-3-2-4-6(7)8(10)12-9/h2-5H2,1H3
• InChIKey: XDQBZDZLOKZGBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline
• IUPAC Traditional name: 4-chloro-2-(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline
• Synonyms: 4-Chloro-2-(methylthio)-5,6,7,8-tetrahydroquinazoline; Quinazoline, 4-chloro-5,6,7,8-tetrahydro-2-(methylthio)-

Database IDs

• CAS Number: 1660-11-8; 51660-11-8
• MDL Number: MFCD01568403
• PubChem SID: 180677588
• PubChem CID: 4264640

CALCULATED PROPERTIES

• Log P: 3.5071306
• Molar Refractivity: 58.3517 cm^3
• Polarizability: 21.886322 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5069861
• LogD (pH = 7.4): 3.5071287

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%