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

• ChemBase ID: 252080
• Molecular Formular: C9H8N2OS2
• Molecular Mass: 224.30262
• Monoisotopic Mass: 224.00780489
• SMILES: n1(c(=O)c2c(nc1S)ccs2)CC=C
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)scc2
• InChI: InChI=1S/C9H8N2OS2/c1-2-4-11-8(12)7-6(3-5-14-7)10-9(11)13/h2-3,5H,1,4H2,(H,10,13)
• InChIKey: IGFHWSNDYCOUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 120079-81-4
• MDL Number: MFCD07850249
• PubChem SID: 164307990
• PubChem CID: 9115269

CALCULATED PROPERTIES

• Acid pKa: 6.283036
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5683122
• LogD (pH = 7.4): 1.7681805
• Log P: 2.6281593
• Molar Refractivity: 61.6075 cm^3
• Polarizability: 22.057922 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.305

Product Information

• Purity: 95%