4-(5-bromothiophen-2-yl)pyrimidine-2-thiol

• ChemBase ID: 90776
• Molecular Formular: C8H5BrN2S2
• Molecular Mass: 273.1727
• Monoisotopic Mass: 271.90775217
• SMILES: s1c(ccc1Br)c1ccnc(n1)S
• Canonical SMILES: Sc1nccc(n1)c1ccc(s1)Br
• InChI: InChI=1S/C8H5BrN2S2/c9-7-2-1-6(13-7)5-3-4-10-8(12)11-5/h1-4H,(H,10,11,12)
• InChIKey: OLOMUHWHSOGWAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromothiophen-2-yl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(5-bromothiophen-2-yl)pyrimidine-2-thiol
• Synonyms: 4-(5-Bromo-2-thienyl)pyrimidine-2-thiol

Database IDs

• MDL Number: MFCD00084908
• PubChem SID: 162077507
• PubChem CID: 1478083

CALCULATED PROPERTIES

• Acid pKa: 8.81097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5664947
• LogD (pH = 7.4): 3.550793
• Log P: 3.566701
• Molar Refractivity: 59.1149 cm^3
• Polarizability: 24.041992 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant