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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-(4-methoxyphenyl)sulfanyl-3-phenylsulfanylbicyclo[1.1.1]pentane (C18H18OS2)


Canonical SMILES:
COc1ccc(cc1)SC12CC(C1)(C2)Sc1ccccc1
InChI:
InChI=1S/C18H18OS2/c1-19-14-7-9-16(10-8-14)21-18-11-17(12-18,13-18)20-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3
InChIKey:
MMODRWTWUUODQN-UHFFFAOYSA-N
Exact Mass: 314.079907 g⋅mol-1
A physical sample of this molecule was registered to the Molecule Archive of the Compound Platform 
Crosslinks:   1st
 Sample Published on 2019-04-30    
Name: (4-methoxyphenyl)(3-(phenylthio)bicyclo[1.1.1]pentan-1-yl)sulfane
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
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Material  
Sample Registration Number in Molecule Archive: ComP-9831
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Analyses  
XRD
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X-ray diffraction (XRD)  
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colourless crystals, C18H18OS2, Mr = 314.44, crystal size 0.32 × 0.16 × 0.08 mm, monoclinic, space group P21 (no. 4), a = 9.6338(5) Å, b = 5.6921(3) Å, c = 14.5108(7) Å, β = 97.628(1)°, V = 788.68(7) Å3, Z = 2, ρ = 1.324 Mg/m-3, µ(Cu-Kα) = 3.01 mm-1, F(000) = 332, 2qmax = 144.4°, 13068 reflections, of which 3071 were independent (Rint = 0.027), 191 parameters, 1 restraint, R1 = 0.024 (for 3059 I > 2σ(I)), wR2 = 0.063 (all data), S = 1.04, largest diff. peak / hole = 0.31 / -0.14 e Å-3, x = 0.003(7).

CCDC 1908215 (16) 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.

Datasets
 Sample Published on 2019-02-22    
Name: (4-methoxyphenyl)(3-(phenylthio)bicyclo[1.1.1]pentan-1-yl)sulfane
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-9831
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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)  
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1H NMR (500 MHz, CDCl3, ppm) δ = 7.41–7.37 (m, 2H, Ar-H), 7.36–7.32 (m, 2H, Ar-H), 7.31–7.27 (m, 3H, Ar-H), 6.85–6.81 (m, 2H, Ar-H), 3.80 (s, 3H, CH3), 1.96 (s, 6H, 3xCH2).

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13C nuclear magnetic resonance spectroscopy (13C NMR)  
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13C NMR (125 MHz, CDCl3, ppm) δ = 159.8 (Cquat, CArO), 136.2 (+, 2xCHAr), 133.8 (+, 2xCHAr), 133.3 (Cquat, CArS), 128.9 (+, 2xCHAr), 127.9 (+, CHAr), 123.5 (Cquat, CArS), 114.5 (+, 2xCHAr), 57.1 (–, 3xCH2), 55.3 (+, CH3), 43.0 (Cquat, CCH2), 42.4 (Cquat, CCH2).

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mass spectrometry (MS)  
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EI (m/z, 70 eV, 80 °C): 314 (20) [M]+, 205 (100) [M–C6H5S]+, 175 (89) [M–C7H7OS]+, 139 (76) [C7H7OS]+.

mass spectrometry (MS)  
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HRMS (EI, 70 eV): Calcd for C18H18O32S2 [M]+: 314.0799, Found 314.0798.

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infrared absorption spectroscopy (IR)  
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IR (ATR, ṽ) = 2989, 2956, 2907, 2867, 2834, 1588, 1570, 1489, 1458, 1438, 1404, 1282, 1237, 1197, 1170, 1126, 1095, 1064, 1027, 1006, 928, 833, 816, 798, 779, 747, 688, 640, 554, 527, 499, 486, 428, 388 cm–1.

Datasets