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This information is based on the molecular structure shown on the left side. For a decoupled sample, please refer to its individual details.

Formula: C23H20N2OS2


Canonical SMILES:
c1ccc(cc1)Oc1ccc(cc1)/N=N/C(=C1SCCCS1)c1ccccc1
InChI:
InChI=1S/C23H20N2OS2/c1-3-8-18(9-4-1)22(23-27-16-7-17-28-23)25-24-19-12-14-21(15-13-19)26-20-10-5-2-6-11-20/h1-6,8-15H,7,16-17H2/b25-24+
InChIKey:
GGFVIHWRUFSKHJ-OCOZRVBESA-N
Exact Mass: 404.101705 g⋅mol-1
Crosslinks:   1st
 Sample Published on 2014-05-27    
Author: Bettina Stanek

Sample type: Consists of molecule with defined structure
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Reference in the Literature:

 
Analyses  
13C NMR, TLC, EI-MS, IR, Raman spectrometry, UV-VIS, 1H NMR
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13C nuclear magnetic resonance spectroscopy (13C NMR)  
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13C NMR (62.5 MHz, CDCl3, δ) = 24.4, 28.7, 29.7, 118.8 (2 C), 119.5 (2 C), 123.9, 124.5 (2 C), 128.2 (2 C), 130.0 (2 C), 130.4 (2 C), 130.6, 134.9, 149.7, 150.5, 152.7, 156.9, 158.8.

thin-layer chromatography (TLC)  
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Rf = 0.53 (cyclohexane : ethyl acetate, 4:1)

electron ionisation mass spectrometry (EI-MS)  
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EI-MS (70 eV, 160 °C) = 404 (100), 357 (47), 141 (25), 91 (25), 77 (29).HRMS (C23H20N2OS2): calc. 404.1012, found. 404.1013.

infrared absorption spectroscopy (IR)  
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IR (ATR) = 2918, 1577, 1519, 1480, 1428, 1383, 1301, 1230, 1187, 1138, 1098, 1067, 1022, 1004, 952, 909, 865, 837, 788, 766, 741, 699, 690, 644, 612, 534, 519, 495, 465 cm-1.

Raman spectroscopy (Raman spectrometry)  
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Raman (Bruker-Multiram, 1064 nm, 500 mW) = 3052, 2917, 2885, 1601, 1579, 1523, 1492, 1431, 1386, 1310, 1262, 1196, 1141, 1111, 1004, 927, 817, 473 cm-1.

ultraviolet-visible spectrophotometry (UV-VIS)  
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UV/VIS (CHCl3): lambda max (log epsilon) = 297 (4.0), 410 (4.4) nm.

1H nuclear magnetic resonance spectroscopy (1H NMR)  
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1H NMR (CDCl3, 250 MHz, δ) = 7.78–7.68 (m, 2 H), 7.50–7.30 (m, 5 H), 7.25–7.18 (m, 2 H), 7.19–7.10 (m, 1 H), 7.08-6.97 (m, 4 H), 3.11 (t, J = 6.8 Hz, 2 H), 3.03 (t, J = 6.8 Hz, 2 H), 2.26 (quin, J = 6.8 Hz, 2 H).