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

• ChemBase ID: 101867
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: n1c(nccc1c1occc1)S
• Canonical SMILES: Sc1nccc(n1)c1ccco1
• InChI: InChI=1S/C8H6N2OS/c12-8-9-4-3-6(10-8)7-2-1-5-11-7/h1-5H,(H,9,10,12)
• InChIKey: YGXHXJRIPUVEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(furan-2-yl)pyrimidine-2-thiol
• Synonyms: 4-(2-furyl)-2-pyrimidinethiol

Database IDs

• CAS Number: 190579-95-4
• MDL Number: MFCD01940448
• PubChem SID: 162087998
• PubChem CID: 2824243

CALCULATED PROPERTIES

• Acid pKa: 9.082989
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9149411
• LogD (pH = 7.4): 1.9064693
• Log P: 1.915051
• Molar Refractivity: 47.8332 cm^3
• Polarizability: 19.43904 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%