4-(2-Ethylhexyl)-4H-dithieno[3,2-B:2',3'-D]pyrrole
Properties
- Molecular formula
- C16H21NS2
- Molar mass
- 291.47 g/mol
- Exact mass
- 291.1115 Da
- logP
- 6.13Crippen estimate
- Polar surface area
- 4.9 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 6
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
868173-44-8SMILES
CCCCC(CC)CN1C2=C(C3=C1C=CS3)SC=C2InChIKey
AHYHFQFKENFADZ-UHFFFAOYSA-NInChI
InChI=1S/C16H21NS2/c1-3-5-6-12(4-2)11-17-13-7-9-18-15(13)16-14(17)8-10-19-16/h7-10,12H,3-6,11H2,1-2H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.58 (d, J = 4.9 Hz, 2H), 7.37 (d, J = 4.9 Hz, 2H), 3.95 (d, J = 7.0 Hz, 2H), 2.10 (sept, J = 7.0 Hz, 1H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (quint, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H), 0.86 (t, J = 7.0 Hz, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 134.9, 127.2, 119.9, 117.4, 53.9, 39.5, 32.6, 30.0, 26.0, 23.4, 14.0, 11.5.[M + H]+
[M + H]+ Calcd for C16H22NS2 292.1188[M + Na]+
[M + Na]+ Calcd for C16H21NNaS2 314.1008[M − H]−
[M − H]− Calcd for C16H20NS2 290.1043Elemental analysis
Anal. Calcd for C16H21NS2: C, 65.93; H, 7.26; N, 4.81; S, 22.00.Weigh it out
Type any one amount. The others follow from the molar mass.
Work with 4-(2-Ethylhexyl)-4H-dithieno[3,2-B:2',3'-D]pyrrole
Similar compounds
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3-(2-Ethylhexyl)thiophene121134-38-145 % similar
2-Ethylhexylamine104-75-641 % similar
Y6-12304444-52-640 % similar
Di(2-ethylhexyl)ether10143-60-939 % similar
2-Ethylhexanol104-76-738 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.