4-chloro-1,2-dihydrophthalazine-1-thione

• ChemBase ID: 83717
• Molecular Formular: C8H5ClN2S
• Molecular Mass: 196.6567
• Monoisotopic Mass: 195.98619685
• SMILES: n1c(c2ccccc2c(=S)[nH]1)Cl
• Canonical SMILES: S=c1[nH]nc(c2c1cccc2)Cl
• InChI: InChI=1S/C8H5ClN2S/c9-7-5-3-1-2-4-6(5)8(12)11-10-7/h1-4H,(H,11,12)
• InChIKey: ATBJNZOXXLDKML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,2-dihydrophthalazine-1-thione
• IUPAC Traditional name: 4-chloro-2H-phthalazine-1-thione
• Synonyms: 4-chloro-1,2-dihydrophthalazine-1-thione

Database IDs

• MDL Number: MFCD00178850
• PubChem SID: 162070834
• PubChem CID: 2780802

CALCULATED PROPERTIES

• Acid pKa: 8.163983
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3573263
• LogD (pH = 7.4): 2.2976148
• Log P: 2.3581686
• Molar Refractivity: 54.6991 cm^3
• Polarizability: 20.199272 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true