11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione

• ChemBase ID: 243317
• Molecular Formular: C11H12N2S3
• Molecular Mass: 268.42138
• Monoisotopic Mass: 268.01626139
• SMILES: c12c(c(=S)[nH]c(n1)S)c1c(s2)CC(CC1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=S)[nH]c(n1)S
• InChI: InChI=1S/C11H12N2S3/c1-5-2-3-6-7(4-5)16-10-8(6)9(14)12-11(15)13-10/h5H,2-4H2,1H3,(H2,12,13,14,15)
• InChIKey: IJLMMUJHXJBGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-triene-3-thione
• IUPAC Traditional name: 11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-triene-3-thione
• Synonyms: 2-mercapto-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-4(3H)-thione

Database IDs

• MDL Number: MFCD03796272
• PubChem SID: 164299227
• PubChem CID: 2947962

CALCULATED PROPERTIES

• Acid pKa: 6.6854935
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.442966
• LogD (pH = 7.4): 3.8128626
• Log P: 4.4683723
• Molar Refractivity: 76.8837 cm^3
• Polarizability: 28.42608 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 337 - 339°C
• Hydrophobicity(logP): 2.717

Product Information

• Purity: 95%