2,4-dimethylthiophene

• ChemBase ID: 53184
• Molecular Formular: C6H8S
• Molecular Mass: 112.19272
• Monoisotopic Mass: 112.03467126
• SMILES: c1(cc(cs1)C)C
• Canonical SMILES: Cc1scc(c1)C
• InChI: InChI=1S/C6H8S/c1-5-3-6(2)7-4-5/h3-4H,1-2H3
• InChIKey: CPULIKNSOUFMPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylthiophene
• IUPAC Traditional name: thiophene, 2,4-dimethyl-
• Synonyms: 2,4-Dimethylthiophene

Database IDs

• CAS Number: 638-00-6
• MDL Number: MFCD00130082
• PubChem SID: 162057947
• PubChem CID: 34296

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.91297
• LogD (pH = 7.4): 2.91297
• Log P: 2.91297
• Molar Refractivity: 33.2613 cm^3
• Polarizability: 12.492399 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%