2-hexyl-5-(5-hexylthiophen-2-yl)thiophene

• ChemBase ID: 141876
• Molecular Formular: C20H30S2
• Molecular Mass: 334.5822
• Monoisotopic Mass: 334.17889296
• SMILES: CCCCCCc1ccc(s1)c1ccc(s1)CCCCCC
• Canonical SMILES: CCCCCCc1ccc(s1)c1ccc(s1)CCCCCC
• InChI: InChI=1S/C20H30S2/c1-3-5-7-9-11-17-13-15-19(21-17)20-16-14-18(22-20)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3
• InChIKey: RVQZMWDOMFSYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hexyl-5-(5-hexylthiophen-2-yl)thiophene
• IUPAC Traditional name: 2-hexyl-5-(5-hexylthiophen-2-yl)thiophene
• Synonyms: DH-2T; 5,5′-Dihexyl-2,2′-bithiophene; 5,5′-二己基-2,2′-联噻吩

Database IDs

• CAS Number: 211737-46-1
• MDL Number: MFCD05865185
• PubChem SID: 24882529; 162236109
• PubChem CID: 10568769

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.912175
• LogD (pH = 7.4): 8.912175
• Log P: 8.912175
• Molar Refractivity: 100.9426 cm^3
• Polarizability: 40.58417 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 29-33 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C20H30S2

DETAILS

Sigma Aldrich - 632953

Packaging
1 g in glass bottle