1,2-dihydrophthalazine-1-thione

• ChemBase ID: 178571
• Molecular Formular: C8H6N2S
• Molecular Mass: 162.21164
• Monoisotopic Mass: 162.0251692
• SMILES: c1cccc2c1c(=S)[nH]nc2
• Canonical SMILES: S=c1[nH]ncc2c1cccc2
• InChI: InChI=1S/C8H6N2S/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)
• InChIKey: RGYHGSBVFWRLCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydrophthalazine-1-thione
• IUPAC Traditional name: 2H-phthalazine-1-thione
• Synonyms: 1(2H)-Phthalazinethione; NSC 84131; Phthalazine-1-thione; Thiophthalazone

Database IDs

• CAS Number: 16015-46-6
• PubChem SID: 164234481
• PubChem CID: 736370

CALCULATED PROPERTIES

• Acid pKa: 8.396095
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8792548
• LogD (pH = 7.4): 1.8429781
• Log P: 1.8797585
• Molar Refractivity: 50.1684 cm^3
• Polarizability: 18.37602 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 163-167°C

Safety Information

• Storage Condition: Refrigerator