2-(5-bromothiophen-2-yl)-3-decyl-5-(thiophen-2-yl)thiophene

• ChemBase ID: 12438
• Molecular Formular: C22H27BrS3
• Molecular Mass: 467.54878
• Monoisotopic Mass: 466.04582586
• SMILES: c1(ccc(s1)Br)c1c(cc(s1)c1cccs1)CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCc1cc(sc1c1ccc(s1)Br)c1cccs1
• InChI: InChI=1S/C22H27BrS3/c1-2-3-4-5-6-7-8-9-11-17-16-20(18-12-10-15-24-18)26-22(17)19-13-14-21(23)25-19/h10,12-16H,2-9,11H2,1H3
• InChIKey: LHZNRGNRMWICSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromothiophen-2-yl)-3-decyl-5-(thiophen-2-yl)thiophene
• IUPAC Traditional name: 2-(5-bromothiophen-2-yl)-3-decyl-5-(thiophen-2-yl)thiophene
• Synonyms: 5-Bromo-3'-decyl-2,2':5',2''-terthiophene

Database IDs

• CAS Number: 477335-02-7
• MDL Number: MFCD04038856
• PubChem SID: 160975745
• PubChem CID: 3694634

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.045135
• LogD (pH = 7.4): 10.045135
• Log P: 10.045135
• Molar Refractivity: 120.0171 cm^3
• Polarizability: 49.23372 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%