2-sulfanyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-ol

• ChemBase ID: 45162
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: n1c(c2c(nc1S)CCC2)O
• Canonical SMILES: Sc1nc(O)c2c(n1)CCC2
• InChI: InChI=1S/C7H8N2OS/c10-6-4-2-1-3-5(4)8-7(11)9-6/h1-3H2,(H2,8,9,10,11)
• InChIKey: BKZNWILEYOKDSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-ol
• IUPAC Traditional name: 2-sulfanyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-ol
• Synonyms: 2-sulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ol; 2-sulfanyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-ol; 2-Sulfanyl-6,7-dihydro-5H-cyclopenta-[d]pyrimidin-4-ol

Database IDs

• MDL Number: MFCD00223637
• PubChem SID: 162049925
• PubChem CID: 687726

CALCULATED PROPERTIES

• Acid pKa: 8.870287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9940418
• LogD (pH = 7.4): 1.980143
• Log P: 1.9942224
• Molar Refractivity: 45.4299 cm^3
• Polarizability: 16.881159 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 320 °C; >320°C; 288 - 290°C
• Hydrophobicity(logP): 2.322

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%