5-ethylthiophene-3-carbonyl chloride

• ChemBase ID: 56770
• Molecular Formular: C7H7ClOS
• Molecular Mass: 174.64788
• Monoisotopic Mass: 173.99061352
• SMILES: c1(cc(sc1)CC)C(=O)Cl
• Canonical SMILES: CCc1scc(c1)C(=O)Cl
• InChI: InChI=1S/C7H7ClOS/c1-2-6-3-5(4-10-6)7(8)9/h3-4H,2H2,1H3
• InChIKey: GNEDFVAQXNGHSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethylthiophene-3-carbonyl chloride
• IUPAC Traditional name: 5-ethylthiophene-3-carbonyl chloride
• Synonyms: 5-Ethylthiophene-3-carbonyl chloride

Database IDs

• CAS Number: 95330-74-8
• MDL Number: MFCD12197870
• PubChem SID: 162061533
• PubChem CID: 13356138

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.03503
• LogD (pH = 7.4): 3.03503
• Log P: 3.03503
• Molar Refractivity: 43.8588 cm^3
• Polarizability: 16.405527 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false