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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: C18H18N2OS2


Canonical SMILES:
OCc1cccc(c1)/N=N/C(=C1SCCCS1)c1ccccc1
InChI:
InChI=1S/C18H18N2OS2/c21-13-14-6-4-9-16(12-14)19-20-17(15-7-2-1-3-8-15)18-22-10-5-11-23-18/h1-4,6-9,12,21H,5,10-11,13H2/b20-19+
InChIKey:
ADTLMTMRZNXYOP-FMQUCBEESA-N
Exact Mass: 342.086055 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  
1H NMR, 13C NMR, TLC, Raman spectrometry, UV-VIS, EI-MS, IR
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1H nuclear magnetic resonance spectroscopy (1H NMR)  
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1H NMR (CDCl3, 300 MHz), δ = 7.72–7.61(m, 2 H, HAr), 7.48–7.29(m, 5 H, HAr), 7.23–7.16(m, 2 H, HAr), 4.70 (s, 2H, CH2OH), 3.11 (t, 3J = 6.8 Hz, 2 H, SCH2), 3.03 (t, 3J = 6.8 Hz, 2 H, SCH2),2.27 (quin, 3J = 6.8 Hz, 2H, CH2), 1.80 (bs, 1 H, OH) ppm. 

13C nuclear magnetic resonance spectroscopy (13C NMR)  
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13C NMR (CDCl3, 62.5 MHz) δ = 154.4(SCS), 153.9 (CArN), 150.5 (CN),141.8 (CArCH2),134.7 (CAr), 130.6 (2 CAr), 129.2 (CAr), 128.3 (CAr), 128.2 (2 CAr), 128.0 (CAr), 121.9 (CAr), 121.4 (CAr), 65.2 (CH2OH), 29.7 (SCH2), 28.7 (SCH2), 24.3 (CH2) ppm.

thin-layer chromatography (TLC)  
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Rf = 0.11 (cyclohexane:ethyl actetate, 4:1)

Raman spectroscopy (Raman spectrometry)  
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Raman (Bruker-Multiram, 1064 nm, 180 mW) 3059, 2918, 1593, 1534, 1489, 1438, 1409, 1314, 1244, 1200, 1161, 1133, 1093, 1029, 999, 648, 608, 512, 453, 365, 293, 260, 235 cm-1.

ultraviolet-visible spectrophotometry (UV-VIS)  
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UV/VIS (CHCl3): lambda max (log epsilon) = 287 (3.9), 360 (3.8) nm.

electron ionisation mass spectrometry (EI-MS)  
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EI-MS (70 eV, 140 °C) = 343 (100), 330 (8), 201(12), 173 (21).HRMS (C18H18N2OS2): calc. 342.0861, found. 342.0864.

infrared absorption spectroscopy (IR)  
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IR (ATR) = 3305, 1592, 1487, 1049, 786, 696, 451 cm-1.

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