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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(phenylsulfanyl)bicyclo[1.1.1]pentane (C17H16S2)


Canonical SMILES:
c1ccc(cc1)SC12CC(C1)(C2)Sc1ccccc1
InChI:
InChI=1S/C17H16S2/c1-3-7-14(8-4-1)18-16-11-17(12-16,13-16)19-15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKey:
GHXRODNNSAZUSG-UHFFFAOYSA-N
Exact Mass: 284.069343 g⋅mol-1
A physical sample of this molecule was registered to the Molecule Archive of the Compound Platform 
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 Sample Published on 2019-02-28    
Author: Robin Bär1

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


Sample type: Consists of molecule with defined structure
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Sample ID: 
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Physical Properties:
Melting point: 54.0 °C
Boiling point:

Material  
Sample Registration Number in Molecule Archive: ComP-7920
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Analyses  
1H NMR
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
1H nuclear magnetic resonance spectroscopy (1H NMR)  
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1H NMR (400 MHz, CDCl3, ppm) δ = 7.42–7.40 (m, 4H, Ar-H), 7.30–7.28 (m, 6H, Ar-H), 2.03 (s, 6H, 3xCH2).

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

Datasets
 Sample Published on 2019-02-22    
Name: 1,3-Bis(phenylthio)bicyclo[1.1.1]pentane
Authors: Robin Bär1 - Martin Nieger2

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

2. Chemistry, University of Helsinki, Finland


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

 
Analyses  
XRD
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X-ray diffraction (XRD)  
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colourless crystals, C17H16S2, Mr = 284.42, crystal size 0.36 × 0.16 × 0.06 mm, monoclinic, space group P21 (no. 4), a = 9.7073(3) Å, b = 5.6219(2) Å, c = 14.3212(5) Å, β = 109.485(1)°, V = 736.80(4) Å3, Z = 2, ρ = 1.282 Mg/m-3, µ(Cu-Kα) = 3.12 mm-1, F(000) = 300, 2qmax = 144.2°, 14308 reflections, of which 2772 were independent (Rint = 0.030), 172 parameters, 1 restraint, R1 = 0.026 (for 2763 I > 2σ(I)), wR2 = 0.070 (all data), S = 1.04, largest diff. peak / hole = 0.32 / -0.17 e Å-3, x = -0.11(12).

CCDC 1896780 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif.

 Sample Published on 2019-02-22    
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:

 
Analyses  
1H NMR
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
1H nuclear magnetic resonance spectroscopy (1H NMR)  
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1H NMR (300 MHz, CDCl3, ppm) δ = 7.43–7.37 (m, 4H, Ar-H), 7.31–7.28 (m, 6H, Ar-H), 2.02 (s, 6H, 3xCH2).

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

Datasets
 Sample Published on 2019-02-11    
Name: 1,3-Bis(phenylthio)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:  

References in the Literature:

 
Analyses  
1H NMR
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 (300 MHz,CDCl3, ppm) δ = 7.43–7.37 (m, 4H, Ar-H), 7.29 (dt, J = 4.4, 2.7 Hz, 6H, Ar-H), 2.02 (s, 6H, 3xCH2).


The analytical data are in accordance with:

https://dx.doi.org/10.14272/GHXRODNNSAZUSG-UHFFFAOYSA-N/1HNMR

Datasets
 Sample Published on 2019-02-01    
Name: 1,3-bis(phenylthio)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-7884
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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 = 7.42–7.39 (m, 4H, ArH), 7.31–7.28 (m, 6H, ArH), 2.02 (s, 6H, 3xCH2).

Datasets
13C nuclear magnetic resonance spectroscopy (13C NMR)  
Analysis DOI:
Analysis ID:

13C NMR (100 MHz, CDCl3, ppm) δ = 134.0 (+, 4xCHAr), 133.3 (Cquat, 2xCArS), 129.0 (+, 4xCHAr), 128.1 (+, 2xCHAr), 57.5 (–, 3xCH2), 42.7 (Cquat, 2xCCH2).

Datasets
mass spectrometry (MS)  
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EI (m/z, 70 eV, 50 °C): 284 (3) [M]+, 175 (100) [M–C6H5S]+, 109 (13) [C6H5S]+.

mass spectrometry (MS)  
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HRMS (EI, 70 eV): calcd for C17H1632S2 [M]+: 284.0693, found 284.0692.

infrared absorption spectroscopy (IR)  
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IR (ATR, ṽ) = 3055, 2989, 2961, 2925, 2907, 2867, 1951, 1878, 1715, 1578, 1572, 1472, 1436, 1388, 1327, 1300, 1197, 1159, 1126, 1099, 1088, 1062, 1020, 1000, 987, 928, 907, 890, 849, 759, 739, 703, 687, 554, 507, 476, 422, 408 cm–1.

Datasets