5,6-dimethylthieno[2,3-d]pyrimidine-4-thiol

• ChemBase ID: 229994
• Molecular Formular: C8H8N2S2
• Molecular Mass: 196.29252
• Monoisotopic Mass: 196.01289027
• SMILES: c12c(c(c(s1)C)C)c(ncn2)S
• Canonical SMILES: Cc1sc2c(c1C)c(S)ncn2
• InChI: InChI=1S/C8H8N2S2/c1-4-5(2)12-8-6(4)7(11)9-3-10-8/h3H,1-2H3,(H,9,10,11)
• InChIKey: BPXRXYWYEMPYQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethylthieno[2,3-d]pyrimidine-4-thiol
• IUPAC Traditional name: 5,6-dimethylthieno[2,3-d]pyrimidine-4-thiol
• Synonyms: 5,6-Dimethylthieno[2,3-d]pyrimidine-4(3H)-thione; 5,6-Dimethyl-thieno[2,3-d]pyrimidine-4-thiol

Database IDs

• CAS Number: 307512-33-0
• MDL Number: MFCD01917848; MFCD03965870
• PubChem SID: 164285904
• PubChem CID: 727654

CALCULATED PROPERTIES

• Acid pKa: 7.780042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.137981
• LogD (pH = 7.4): 2.9955835
• Log P: 3.1401691
• Molar Refractivity: 54.4358 cm^3
• Polarizability: 20.633972 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-244°C
• Hydrophobicity(logP): 1.01

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%