1-(5-methylthiophen-2-yl)propan-1-one

• ChemBase ID: 27457
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: c1(sc(cc1)C)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc(s1)C
• InChI: InChI=1S/C8H10OS/c1-3-7(9)8-5-4-6(2)10-8/h4-5H,3H2,1-2H3
• InChIKey: ROPOMQPSWIOWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methylthiophen-2-yl)propan-1-one
• IUPAC Traditional name: 1-(5-methylthiophen-2-yl)propan-1-one
• Synonyms: 1-(5-Methylthien-2-yl)propan-1-one; 1-(5-Methyl-2-thienyl)propan-1-one; 1-(5-methyl-2-thienyl)propan-1-one

Database IDs

• CAS Number: 59303-13-8
• MDL Number: MFCD00053143
• PubChem SID: 160990764
• PubChem CID: 580407

CALCULATED PROPERTIES

• Acid pKa: 15.749689
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7901714
• LogD (pH = 7.4): 2.7901714
• Log P: 2.7901714
• Molar Refractivity: 43.0339 cm^3
• Polarizability: 16.334686 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

Product Information

• Empirical Formula (Hill Notation): C8H10OS

DETAILS

Sigma Aldrich - CBR00320

Other Notes
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Legal Information
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