bis(5-methylthiophen-2-yl)methanone

• ChemBase ID: 797850
• Molecular Formular: C11H10OS2
• Molecular Mass: 222.3265
• Monoisotopic Mass: 222.01730694
• SMILES: C(=O)(c1sc(cc1)C)c1sc(cc1)C
• Canonical SMILES: O=C(c1ccc(s1)C)c1ccc(s1)C
• InChI: InChI=1S/C11H10OS2/c1-7-3-5-9(13-7)11(12)10-6-4-8(2)14-10/h3-6H,1-2H3
• InChIKey: YHATWWZMQPBRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(5-methylthiophen-2-yl)methanone
• IUPAC Traditional name: bis(5-methylthiophen-2-yl)methanone
• Synonyms: Bis-(5-methyl-thiophen-2-yl)-methanone

Database IDs

• CAS Number: 99845-90-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.550083
• LogD (pH = 7.4): 4.550083
• Log P: 4.550083
• Molar Refractivity: 60.5259 cm^3
• Polarizability: 22.842983 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%