3-(2H3)methylthiophene

• ChemBase ID: 174366
• Molecular Formular: C5H6S
• Molecular Mass: 98.16614
• Monoisotopic Mass: 98.01902119
• SMILES: c1cscc1C
• Canonical SMILES: Cc1cscc1
• InChI: InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3
• InChIKey: QENGPZGAWFQWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^2H₃)methylthiophene
• IUPAC Traditional name: 3-(^2H₃)methylthiophene
• Synonyms: 3-(Methyl-d3)-thiophene; 3-Thiotolene-d3; NSC 65439-d3; 3-Methylthiophene-d3

Database IDs

• CAS Number: 108343-10-8
• PubChem SID: 164230276
• PubChem CID: 12204654

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2671092
• LogD (pH = 7.4): 2.2671092
• Log P: 2.2671092
• Molar Refractivity: 28.205 cm^3
• Polarizability: 10.815453 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colourless Liquid
• Boiling Point: 115°C @1.1 torr