7-chloro-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 282987
• Molecular Formular: C8H5ClN2OS
• Molecular Mass: 212.6561
• Monoisotopic Mass: 211.98111147
• SMILES: [nH]1c(=O)c2c([nH]c1=S)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(=S)[nH]c2=O
• InChI: InChI=1S/C8H5ClN2OS/c9-4-1-2-5-6(3-4)10-8(13)11-7(5)12/h1-3H,(H2,10,11,12,13)
• InChIKey: YMBHKXMQFOLKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-2-sulfanylidene-1,3-dihydroquinazolin-4-one
• Synonyms: 7-chloro-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

Database IDs

• MDL Number: MFCD09041868
• PubChem SID: 180668518
• PubChem CID: 12316142

CALCULATED PROPERTIES

• Acid pKa: 5.2759337
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.498321
• LogD (pH = 7.4): 1.6460639
• Log P: 2.8908617
• Molar Refractivity: 56.5718 cm^3
• Polarizability: 20.738035 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 306 - 308°C
• Hydrophobicity(logP): 1.721

Product Information

• Purity: 95%