3,4-dimethylthiophene

• ChemBase ID: 294507
• Molecular Formular: C6H8S
• Molecular Mass: 112.19272
• Monoisotopic Mass: 112.03467126
• SMILES: Cc1cscc1C
• Canonical SMILES: Cc1cscc1C
• InChI: InChI=1S/C6H8S/c1-5-3-7-4-6(5)2/h3-4H,1-2H3
• InChIKey: GPSFYJDZKSRMKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylthiophene
• IUPAC Traditional name: 3,4-dimethylthiophene
• Synonyms: 3,4-Dimethylthiophene

Database IDs

• CAS Number: 632-15-5
• MDL Number: MFCD01764731
• PubChem SID: 180680038
• PubChem CID: 79089

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7805305
• LogD (pH = 7.4): 2.7805305
• Log P: 2.7805305
• Molar Refractivity: 33.2462 cm^3
• Polarizability: 12.488823 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%