4-(1-benzothiophen-2-yl)pyrimidine-2-thiol

• ChemBase ID: 41915
• Molecular Formular: C12H8N2S2
• Molecular Mass: 244.33532
• Monoisotopic Mass: 244.01289027
• SMILES: c1(sc2c(c1)cccc2)c1nc(ncc1)S
• Canonical SMILES: Sc1nccc(n1)c1cc2c(s1)cccc2
• InChI: InChI=1S/C12H8N2S2/c15-12-13-6-5-9(14-12)11-7-8-3-1-2-4-10(8)16-11/h1-7H,(H,13,14,15)
• InChIKey: JNFPKKUBHFIIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzothiophen-2-yl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(1-benzothiophen-2-yl)pyrimidine-2-thiol
• Synonyms: 4-(1-Benzothiophen-2-yl)-2-pyrimidinethiol

Database IDs

• MDL Number: MFCD03787202
• PubChem SID: 162046678
• PubChem CID: 1481679

CALCULATED PROPERTIES

• Acid pKa: 9.714849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7275078
• LogD (pH = 7.4): 3.7255156
• Log P: 3.7275352
• Molar Refractivity: 68.5665 cm^3
• Polarizability: 28.810163 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274 °C; 272-274°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%