bis(3-methylthiophen-2-yl)methanone

• ChemBase ID: 797852
• Molecular Formular: C11H10OS2
• Molecular Mass: 222.3265
• Monoisotopic Mass: 222.01730694
• SMILES: C(=O)(c1sccc1C)c1sccc1C
• Canonical SMILES: Cc1ccsc1C(=O)c1sccc1C
• InChI: InChI=1S/C11H10OS2/c1-7-3-5-13-10(7)9(12)11-8(2)4-6-14-11/h3-6H,1-2H3
• InChIKey: NFISSTVAZSIYAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-methylthiophen-2-yl)methanone
• IUPAC Traditional name: bis(3-methylthiophen-2-yl)methanone
• Synonyms: Bis-(3-methyl-thiophen-2-yl)-methanone

Database IDs

• CAS Number: 30717-55-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2852044
• LogD (pH = 7.4): 4.2852044
• Log P: 4.2852044
• Molar Refractivity: 60.4957 cm^3
• Polarizability: 22.835701 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%