TETRATHIAFULVALENE(31366-25-3) IR2
Product NameTETRATHIAFULVALENE
CAS31366-25-3
Molecular FormulaC6H4S4
Molecular Weight204.34
InChIInChI=1S/C6H4S4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H
InChIKey FHCPAXDKURNIOZ-UHFFFAOYSA-N
SmilesC1(=C2SC=CS2)SC=CS1
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MassMS-NW-7378 delta(2,2')-bi-1,3-dithiole C6H4S4 (Mass of molecular ion: 204)
Source Temperature: 140 °C Sample Temperature: 110 °C Direct, 75 eV
32.0 1.0 44.0 4.0 45.0 9.0 56.0 1.2 57.0 5.6 58.0 10.4 64.0 1.7 69.0 7.0 70.0 7.3 73.0 1.7 76.0 31.0 77.0 1.4 78.0 3.0 82.0 1.5 84.0 1.3 88.0 15.9 89.0 1.5 90.0 1.9 101.0 3.4 102.0 73.2 103.0 9.2 104.0 6.2 120.0 1.5 127.0 5.0 128.0 3.0 134.0 6.2 140.0 5.8 146.0 23.3 147.0 3.0 148.0 3.2 159.0 26.3 160.0 2.2 161.0 3.8 171.0 1.7 178.0 7.6 180.0 1.4 204.0 100.0 205.0 10.2 206.0 18.8 207.0 1.7 208.0 1.5
parameter in CDCl3
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1H NMR 300 MHz C6 H4 S4 0.046 g : 0.5 ml CDCl3 delta(2,2')-bi-1,3-dithiole 
Parameter ppm Hz
D(A) 6.300
Hz ppm Int.1890.00 6.300 1000
in CDCl3
KBr disc
nujol mull
