Thiirane

Formula: C₂H₄S
Molecular weight: 60.118
IUPAC Standard InChI: InChI=1S/C2H4S/c1-2-3-1/h1-2H2
IUPAC Standard InChIKey: VOVUARRWDCVURC-UHFFFAOYSA-N
CAS Registry Number: 420-12-2
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Other names: Ethylene sulfide; Ethylene episulfide; Thiacyclopropane; Thiirene, 2,3-dihydro-; 2,3-Dihydrothiirene; Ethylene episulphide; Ethylene sulphide; NSC 89690; epithioethane
Permanent link for this species. Use this link for bookmarking this species for future reference.
Information on this page:
Other data available:
Data at other public NIST sites:
- Computational Chemistry Comparison and Benchmark Database
- Gas Phase Kinetics Database
Options:
- Switch to SI units

Data at NIST subscription sites:

NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.

Vibrational and/or electronic energy levels

Go To: Top, References, Notes

Data compiled by: Marilyn E. Jacox

State: X

Vib. sym.	No.	Approximate type of mode	cm^-1		Med.	Method	References


a₁	1	CH stretch	3207	w	Ar	IR	Krantz and Laureni, 1977 Torres, Clement, et al., 1978 Torres, Safarik, et al., 1979
	1	CH stretch	3202		N₂	IR	Krantz and Laureni, 1981
	2	C=C stretch	1663	w	Ar	IR	Laureni, Krantz, et al., 1976 Krantz and Laureni, 1977 Torres, Clement, et al., 1978 Torres, Safarik, et al., 1979
	2	C=C stretch	1660		N₂	IR	Krantz and Laureni, 1981
	4	C-S stretch	657	m T	Ar	IR	Torres, Clement, et al., 1978 Torres, Safarik, et al., 1979 Hawkins, Almond, et al., 1985
b₁	6	OPLA	563	m	Ar	IR	Laureni, Krantz, et al., 1976 Krantz and Laureni, 1977 Torres, Clement, et al., 1978 Torres, Safarik, et al., 1979 Hawkins, Almond, et al., 1985
	6	OPLA	570		N₂	IR	Krantz and Laureni, 1981
b₂	7	CH stretch	3169	m	Ar	IR	Laureni, Krantz, et al., 1976 Krantz and Laureni, 1977 Torres, Clement, et al., 1978 Torres, Safarik, et al., 1979
	7	CH stretch	3166	m	Ar	IR	Laureni, Krantz, et al., 1976 Krantz and Laureni, 1977 Torres, Clement, et al., 1978 Torres, Safarik, et al., 1979
	7	CH stretch	3161		N₂	IR	Krantz and Laureni, 1981
	8	CH deform.	912	m	Ar	IR	Laureni, Krantz, et al., 1976 Krantz and Laureni, 1977 Torres, Clement, et al., 1978 Torres, Safarik, et al., 1979 Hawkins, Almond, et al., 1985
	8	CH deform.	910		N₂	IR	Krantz and Laureni, 1981

Additional references: Jacox, 1994, page 256; Krantz and Laureni, 1979; Allen, Bertie, et al., 1986

Notes

Weak

Medium

Tentative assignment or approximate value

References

Go To: Top, Vibrational and/or electronic energy levels, Notes

Krantz and Laureni, 1977
Krantz, A.; Laureni, J., A methodology for the preparation and characterization of three-membered, potentially antiaromatic molecules. Preparation of matrix-isolated thiirene and selenirene, J. Am. Chem. Soc., 1977, 99, 14, 4842, https://doi.org/10.1021/ja00456a060 . [all data]

Torres, Clement, et al., 1978
Torres, M.; Clement, A.; Bertie, J.E.; Gunning, H.E.; Strausz, O.P., Low-temperature matrix isolation of thiirenes, J. Org. Chem., 1978, 43, 12, 2490, https://doi.org/10.1021/jo00406a045 . [all data]

Torres, Safarik, et al., 1979
Torres, M.; Safarik, I.; Clement, A.; Bertie, J.E.; Strausz, O.P., Nouv. J. Chim., 1979, 3, 365. [all data]

Krantz and Laureni, 1981
Krantz, A.; Laureni, J., Characterization of matrix-isolated antiaromatic three-membered heterocycles. Preparation of the elusive thiirene molecule, J. Am. Chem. Soc., 1981, 103, 3, 486, https://doi.org/10.1021/ja00393a002 . [all data]

Laureni, Krantz, et al., 1976
Laureni, J.; Krantz, A.; Hajdu, R.A., Photolysis of isotopically labeled 1,2,3-selenadiazole and 1,2,3-thiadiazole, J. Am. Chem. Soc., 1976, 98, 24, 7872, https://doi.org/10.1021/ja00440a095 . [all data]

Hawkins, Almond, et al., 1985
Hawkins, M.; Almond, M.J.; Downs, A.J., Photochemistry of low-temperature matrixes containing carbonyl sulfide: reactions of sulfur atoms with the phosphorus trihalides phosphorus trifluoride (PF3) and phosphorus trichloride (PCl3) and the hydrocarbons methane, ethene, and ethyne, J. Phys. Chem., 1985, 89, 15, 3326, https://doi.org/10.1021/j100261a034 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]

Krantz and Laureni, 1979
Krantz, A.; Laureni, J., The spectrum of matrix-isolated thiirene and characterization of new matrix-isolated species. Comment, J. Org. Chem., 1979, 44, 15, 2730, https://doi.org/10.1021/jo01329a028 . [all data]

Allen, Bertie, et al., 1986
Allen, W.D.; Bertie, J.E.; Falk, M.V.; Hess, B.A., Jr.; Mast, G.B.; Othen, D.A.; Schaad, L.J.; Schaefer, H.F., III, The experimental vibrational spectra, vibrational assignment, and normal coordinate analysis of thiirane-h4 and -d4 and cis- and trans-1,2-dideuteriothiirane: Ab initio theoretical IR spectra of thiirane, thiirene, and isotopically substituted derivatives, J. Chem. Phys., 1986, 84, 8, 4211, https://doi.org/10.1063/1.450043 . [all data]

Notes

Go To: Top, Vibrational and/or electronic energy levels, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
Customer support for NIST Standard Reference Data products.