5-methylpyrimidine-2-thiol hydrochloride

• ChemBase ID: 259223
• Molecular Formular: C5H7ClN2S
• Molecular Mass: 162.64048
• Monoisotopic Mass: 162.00184691
• SMILES: c1(ncc(cn1)C)S.Cl
• Canonical SMILES: Cc1cnc(nc1)S.Cl
• InChI: InChI=1S/C5H6N2S.ClH/c1-4-2-6-5(8)7-3-4;/h2-3H,1H3,(H,6,7,8);1H
• InChIKey: AZFLVSNLWLWSAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyrimidine-2-thiol hydrochloride
• IUPAC Traditional name: 5-methylpyrimidine-2-thiol hydrochloride
• Synonyms: 5-methylpyrimidine-2-thiol hydrochloride

Database IDs

• MDL Number: MFCD03756930
• PubChem SID: 164315133
• PubChem CID: 20850076

CALCULATED PROPERTIES

• Acid pKa: 9.181375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3350602
• LogD (pH = 7.4): 1.3282932
• Log P: 1.33515
• Molar Refractivity: 35.7193 cm^3
• Polarizability: 13.37482 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.61

Product Information

• Purity: 95%