2,5-Cyclohexadiene-1-thione is a chemical substance from the class of 2,5-Cyclohexadiene-1-thione is a structural isomer of thiophenol and can be prepared from it by a photoisomerization reaction in which a hydrogen atom is transferred [1]. The molecule 2,5-CT attracted attention after it was detected in an interstellar medium in the galactic center of the Milky Way [2]. Commercially and industrially, 2,5-cyclohexadiene-1-thione plays no role whatsoever, so there are no data on its properties; a CAS number for 2,5-CT has not yet been assigned. Systematic name Abbreviation Molecular formula and structural formula of 2,5-Cyclohexadiene-1-thione: C6H6S Mr = 110.174 g/mol Cyclohexa-2,5-diene-1-thione Calculated NMR spectrum (Predict Spectra via NMRDB) Mass-related elemental composition and isotope proportions of the compound 2,5-Cyclohexadiene-1-thione - C6H6S - calculated based on molecular mass. *) The third column lists the atomic masses or isotope masses of the elements involved and - in square brackets - the natural isotope composition. The molar mass is M = 110.174 grams per mole. The amount of substance in one kilogram of the substance is n = 9.077 mol. The amount of substance in one gram of the substance is n = 0.009 mol. Monoisotopic mass: 110.0190213667 Da - related to 12C61H632S. [1] - Igor Reva et al.: [2] - Mitsunori Araki et al.: Last update: 2026-02-01 Perma link: https://www.chemlin.org/chemical-compound/2,5-Cyclohexadiene-1-thione.php © 1996 - 2026 ChemLinNames and Identifiers
Name
2,5-Cyclohexadiene-1-thioneFormula
C6H6SMolar mass
110.174 (g/mol)InChI Key
VWAVZSSQFDIHAR-UHFFFAOYSA-N
Cyclohexa-2,5-diene-1-thione
2,5-CTChemical formulas
SMILES: C1C=CC(=S)C=C1Spectroscopic data:
1H NMR Spektrum, 13C NMR Spektrum.Percentage and isotopic composition:
Element E
of atoms Ex
and isotopes *
of isotopes
Ex in formula mass
Carbon
ΣAr = 72.066 u
12C: 12 u [98,94 %]
14C: 14.00324 u [<< 1 %]
13C: 13.00335 u [1,06 %]
12C: 64.71772 %
14C: trace
13C: 0.69336 %
Hydrogen
ΣAr = 6.048 u
3H: 3.01605 u [<< 1 %]
1H: 1.00783 u [99,99 %]
2H: 2.0141 u [0,01 %]
3H: trace
1H: 5.48895 %
2H: 0.00055 %
Sulfur
32S: 31.97207 u [94,954 %]
34S: 33.96787 u [4,365 %]
35S: 34.96903 u [<< 1 %]
36S: 35.96708 u [0,016 %]
33S: 32.97146 u [0,763 %]
32S: 27.63107 %
34S: 1.27019 %
35S: trace
36S: 0.00466 %
33S: 0.22203 %More calculated data
External Sources
Literature Sources
Hydrogen atom transfer reactions in thiophenol: photogeneration of two new thione isomers.
In: Physical Chemistry Chemical Physics, PCCP, 17, (2015), DOI 10.1039/C4CP04125A.
A detection of sulfur-bearing cyclic hydrocarbons in space.
In: Nature Astronomy, (2026), DOI 10.1038/s41550-025-02749-7.