8-oxa-3,5-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaene-6-thione

• ChemBase ID: 116802
• Molecular Formular: C10H6N2OS
• Molecular Mass: 202.23244
• Monoisotopic Mass: 202.02008382
• SMILES: c12c(c3c(o1)cccc3)nc[nH]c2=S
• Canonical SMILES: S=c1[nH]cnc2c1oc1c2cccc1
• InChI: InChI=1S/C10H6N2OS/c14-10-9-8(11-5-12-10)6-3-1-2-4-7(6)13-9/h1-5H,(H,11,12,14)
• InChIKey: BEYGQMGDXGLAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaene-6-thione
• IUPAC Traditional name: 8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaene-6-thione
• Synonyms: [1]benzofuro[3,2-d]pyrimidine-4(3H)-thione

Database IDs

• MDL Number: MFCD00745432
• PubChem SID: 162101987
• PubChem CID: 3131839

CALCULATED PROPERTIES

• Acid pKa: 12.075424
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6937355
• LogD (pH = 7.4): 1.6937277
• Log P: 1.693736
• Molar Refractivity: 59.6089 cm^3
• Polarizability: 22.764915 Å^3
• Polar Surface Area: 37.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.21

Product Information

• Purity: 95+%