4-(thiophen-2-yl)pyrimidine-2-thiol

• ChemBase ID: 92640
• Molecular Formular: C8H6N2S2
• Molecular Mass: 194.27664
• Monoisotopic Mass: 193.9972402
• SMILES: n1c(nc(cc1)c1cccs1)S
• Canonical SMILES: Sc1nccc(n1)c1cccs1
• InChI: InChI=1S/C8H6N2S2/c11-8-9-4-3-6(10-8)7-2-1-5-12-7/h1-5H,(H,9,10,11)
• InChIKey: IPUPBWKUWAKTQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-yl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(thiophen-2-yl)pyrimidine-2-thiol
• Synonyms: 4-(2-thienyl)pyrimidine-2-thiol; 4-(Thien-2-yl)pyrimidine-2-thiol; 4-(thiophen-2-yl)pyrimidine-2-thiol

Database IDs

• CAS Number: 175202-75-2
• MDL Number: MFCD00085173
• PubChem SID: 162079338
• PubChem CID: 2737283

CALCULATED PROPERTIES

• Acid pKa: 9.418997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6318998
• LogD (pH = 7.4): 2.627971
• Log P: 2.6319523
• Molar Refractivity: 52.3322 cm^3
• Polarizability: 21.228767 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%