2-butyl-5-methylthiophene

• ChemBase ID: 295990
• Molecular Formular: C9H14S
• Molecular Mass: 154.27246
• Monoisotopic Mass: 154.08162145
• SMILES: CCCCc1ccc(s1)C
• Canonical SMILES: CCCCc1ccc(s1)C
• InChI: InChI=1S/C9H14S/c1-3-4-5-9-7-6-8(2)10-9/h6-7H,3-5H2,1-2H3
• InChIKey: GVCKDFUWZSZTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-5-methylthiophene
• IUPAC Traditional name: 2-butyl-5-methylthiophene
• Synonyms: 2-n-Butyl-5-methylthiophene; 2-正丁基-5-甲基硫代苯

Database IDs

• CAS Number: 111510-96-4
• MDL Number: MFCD00091566
• PubChem SID: 180681521
• PubChem CID: 528246

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3791156
• LogD (pH = 7.4): 4.3791156
• Log P: 4.3791156
• Molar Refractivity: 47.0024 cm^3
• Polarizability: 18.02697 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%