11-methyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3-thiol

• ChemBase ID: 231206
• Molecular Formular: C11H12N2S2
• Molecular Mass: 236.35638
• Monoisotopic Mass: 236.04419039
• SMILES: c12c(c3c(s1)CC(CC3)C)c(ncn2)S
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(S)ncn1
• InChI: InChI=1S/C11H12N2S2/c1-6-2-3-7-8(4-6)15-11-9(7)10(14)12-5-13-11/h5-6H,2-4H2,1H3,(H,12,13,14)
• InChIKey: RBWNDBNSJFCLBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene-3-thiol
• IUPAC Traditional name: 11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene-3-thiol
• Synonyms: 7-Methyl-5,6,7,8-tetrahydrobenzo[b]thieno[2,3-d]pyrimidine-4-thiol; 7-Methyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine-4-thiol

Database IDs

• CAS Number: 314260-78-1
• MDL Number: MFCD02679296; MFCD02328204
• PubChem SID: 164287116
• PubChem CID: 2790355

CALCULATED PROPERTIES

• Acid pKa: 7.8524666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8507469
• LogD (pH = 7.4): 3.7270694
• Log P: 3.8525996
• Molar Refractivity: 66.3072 cm^3
• Polarizability: 25.428555 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-225°C
• Hydrophobicity(logP): 3.987

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%