5-(propan-2-yl)thiophene-3-carbonyl chloride

• ChemBase ID: 56772
• Molecular Formular: C8H9ClOS
• Molecular Mass: 188.67446
• Monoisotopic Mass: 188.00626359
• SMILES: c1(cc(sc1)C(C)C)C(=O)Cl
• Canonical SMILES: CC(c1scc(c1)C(=O)Cl)C
• InChI: InChI=1S/C8H9ClOS/c1-5(2)7-3-6(4-11-7)8(9)10/h3-5H,1-2H3
• InChIKey: JEHWKRSHTDZAOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)thiophene-3-carbonyl chloride
• IUPAC Traditional name: 5-isopropylthiophene-3-carbonyl chloride
• Synonyms: 5-Isopropylthiophene-3-carbonyl chloride

Database IDs

• MDL Number: MFCD12197872
• PubChem SID: 162061535
• PubChem CID: 46779622

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.322049
• LogD (pH = 7.4): 3.322049
• Log P: 3.322049
• Molar Refractivity: 48.3304 cm^3
• Polarizability: 18.231415 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