3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 233501
• Molecular Formular: C9H8N2OS2
• Molecular Mass: 224.30262
• Monoisotopic Mass: 224.00780489
• SMILES: n1c(n(c(=O)c2c1scc2)CC=C)S
• Canonical SMILES: Sc1nc2sccc2c(=O)n1CC=C
• InChI: InChI=1S/C9H8N2OS2/c1-2-4-11-8(12)6-3-5-14-7(6)10-9(11)13/h2-3,5H,1,4H2,(H,10,13)
• InChIKey: CBGGZFBMKNURDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(prop-2-en-1-yl)-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-allyl-2-mercaptothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• CAS Number: 51550-04-0
• MDL Number: MFCD04621500
• PubChem SID: 164289411
• PubChem CID: 2393556

CALCULATED PROPERTIES

• Acid pKa: 6.2217464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5963902
• LogD (pH = 7.4): 1.7768359
• Log P: 2.6617157
• Molar Refractivity: 60.9833 cm^3
• Polarizability: 22.06503 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 1.915

Product Information

• Purity: 95%