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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.

IUPAC Name: 1,3-bis[(4-methoxyphenyl)sulfanyl]bicyclo[1.1.1]pentane (C19H20O2S2)


Canonical SMILES:
COc1ccc(cc1)SC12CC(C1)(C2)Sc1ccc(cc1)OC
InChI:
InChI=1S/C19H20O2S2/c1-20-14-3-7-16(8-4-14)22-18-11-19(12-18,13-18)23-17-9-5-15(21-2)6-10-17/h3-10H,11-13H2,1-2H3
InChIKey:
AWYXHOMVLAPYSJ-UHFFFAOYSA-N
Exact Mass: 344.090472 g⋅mol-1
A physical sample of this molecule was registered to the Molecule Archive of the Compound Platform 
Crosslinks:   1st
 Sample Published on 2019-02-22    
Name: 1,3-Bis((4-methoxyphenyl)thio)bicyclo[1.1.1]pentane
Author: Robin Bär1

1. Institute of Organic Chemistry, Karlsruhe Institute of Technology, Germany


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

Material  
Sample Registration Number in Molecule Archive: ComP-9675
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Analyses  
1H NMR
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1H nuclear magnetic resonance spectroscopy (1H NMR)  
Analysis DOI:
Analysis ID:

1H NMR (300 MHz, CDCl3, ppm) δ = 7.28–7.22 (m, 4H, Ar-H), 6.78–6.72 (m, 4H, Ar-H), 3.72 (s, 6H, 2xCH3), 1.82 (s, 6H, 3xCH2).

In accordance with https://dx.doi.org/10.14272/AWYXHOMVLAPYSJ-UHFFFAOYSA-N/1HNMR.

Datasets
 Sample Published on 2019-02-01    
Name: 1,3-Bis((4-methoxyphenyl)thio)bicyclo[1.1.1]pentane
Author: Robin Bär1

1. Institute of Organic Chemistry, Karlsruhe Institute of Technology, Germany


Sample type: Consists of molecule with defined structure
Sample DOI: 
Sample ID: 
Relations of this sample:    

Reference in the Literature:

Material  
Sample Registration Number in Molecule Archive: ComP-9675
Request a sample:
 
Analyses  
1H NMR, 13C NMR, MS, MS, IR
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
1H nuclear magnetic resonance spectroscopy (1H NMR)  
Analysis DOI:
Analysis ID:

1H NMR (400 MHz, CDCl3, ppm) δ = 7.34–7.30 (m, 4H, Ar-H), 6.84–6.80 (m, 4H, Ar-H), 3.79 (s, 6H, 2xCH3), 1.89 (s, 6H, 3xCH2).

Datasets
13C nuclear magnetic resonance spectroscopy (13C NMR)  
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13C NMR (100 MHz, CDCl3, ppm) δ = 159.9 (Cquat, 2xCArO), 136.2 (+, 4xCHAr), 123.7 (Cquat, 2xCArS), 114.6 (+, 4xCHAr), 56.9 (–, 3xCH2), 55.4 (+, 2xCH3), 43.0 (Cquat, 2xCCH2).

Datasets
mass spectrometry (MS)  
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EI (m/z, 70 eV, 70 °C): 344 (18) [M]+, 205 (100) [M–C7H7OS]+, 139 (69) [C7H7OS]+.

mass spectrometry (MS)  
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Analysis ID:

HRMS (EI, 70 eV): calcd for C19H20O232S2 [M]+: 344.0906, found 344.0905.

Datasets
infrared absorption spectroscopy (IR)  
Analysis DOI:
Analysis ID:

IR (ATR, ṽ) = 2983, 2958, 2919, 2850, 2836, 1737, 1589, 1570, 1490, 1462, 1441, 1404, 1377, 1285, 1239, 1198, 1183, 1173, 1132, 1098, 1057, 1030, 1007, 922, 891, 875, 829, 813, 798, 758, 714, 663, 640, 628, 584, 555, 545, 524, 503, 487, 446, 405, 387, 381 cm–1.

Datasets