10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-12-thiol

• ChemBase ID: 118888
• Molecular Formular: C10H10N2S2
• Molecular Mass: 222.3298
• Monoisotopic Mass: 222.02854033
• SMILES: c12c(sc3c2CCC3)nc(nc1S)C
• Canonical SMILES: Cc1nc(S)c2c(n1)sc1c2CCC1
• InChI: InChI=1S/C10H10N2S2/c1-5-11-9(13)8-6-3-2-4-7(6)14-10(8)12-5/h2-4H2,1H3,(H,11,12,13)
• InChIKey: MWFZEUBQIDDVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene-12-thiol
• IUPAC Traditional name: 10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene-12-thiol
• Synonyms: 2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-4-thiol; 6-Methyl-2,3-dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]indene-4-thiol

Database IDs

• CAS Number: 307342-23-0
• MDL Number: MFCD01472283; MFCD03653097
• PubChem SID: 162098746
• PubChem CID: 1594279

CALCULATED PROPERTIES

• Acid pKa: 7.800969
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5930302
• LogD (pH = 7.4): 3.4559631
• Log P: 3.595125
• Molar Refractivity: 61.782 cm^3
• Polarizability: 23.510145 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.36
• Hydrophobicity(logP): 3.408

Product Information

• Purity: 95%; 95+%