Thiirane, methyl-
- Formula: C3H6S
- Molecular weight: 74.145
- IUPAC Standard InChI: InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3
- IUPAC Standard InChIKey: MBNVSWHUJDDZRH-UHFFFAOYSA-N
- CAS Registry Number: 1072-43-1
- 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: Propane, 1,2-epithio-; Propene sulfide; Propylene episulfide; Propylene sulfide; 1,2-Epithiopropane; Methylthiirane; Thiirane, 2-methyl-; 2-Methylthiacyclopropane; 2-Methylthiirane; Propylene sulphide; NSC 36643; NSC 48100
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Gas phase ion energetics data
Go To: Top, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C3H6S+ (ion structure unspecified)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Proton affinity (review) | 199.2 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 191.6 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.85 | PI | Traeger, 1984 | LBLHLM |
| 8.7 | PE | Aue and Bowers, 1979 | LLK |
| 8.6 ± 0.2 | EI | Hobrock and Kiser, 1962 | RDSH |
| 8.88 | PE | McAlduff and Houk, 1977 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CHS+ | 14.1 ± 0.2 | ? | EI | Hobrock and Kiser, 1962 | RDSH |
| CH2S+ | 12.4 ± 0.3 | ? | EI | Hobrock and Kiser, 1962 | RDSH |
| CH3+ | 18.1 ± 0.4 | ? | EI | Hobrock and Kiser, 1962 | RDSH |
| CH3S+ | 13.5 ± 0.2 | ? | EI | Hobrock and Kiser, 1962 | RDSH |
| C2H2+ | 17.7 ± 0.4 | ? | I | Hobrock and Kiser, 1962 | RDSH |
| C2H2S+ | 15.6 ± 0.4 | ? | EI | Hobrock and Kiser, 1962 | RDSH |
| C2H3+ | 17.2 ± 0.3 | ? | EI | Hobrock and Kiser, 1962 | RDSH |
| C2H3S+ | 12.3 ± 0.3 | ? | EI | Hobrock and Kiser, 1962 | RDSH |
| C3H+ | 22.2 ± 0.5 | ? | EI | Hobrock and Kiser, 1962 | RDSH |
| C3H2+ | 19.2 ± 0.4 | ? | EI | Hobrock and Kiser, 1962 | RDSH |
| C3H3+ | 15.9 ± 0.2 | ? | EI | Hobrock and Kiser, 1962 | RDSH |
| C3H4+ | 14.4 ± 0.3 | ? | EI | Hobrock and Kiser, 1962 | RDSH |
| C3H5+ | 10.66 | SH | PI | Traeger, 1984 | LBLHLM |
| C3H5+ | 11.5 ± 0.2 | SH? | EI | Hobrock and Kiser, 1962 | RDSH |
| C3H5S+ | 11.2 ± 0.3 | H | EI | Hobrock and Kiser, 1962 | RDSH |
Mass spectrum (electron ionization)
Go To: Top, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Chemical Concepts |
| NIST MS number | 158298 |
References
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Traeger, 1984
Traeger, J.C.,
Heat of formation for the SH radical by photoionization mass spectrometry,
Org. Mass Spectrom., 1984, 19, 514. [all data]
Aue and Bowers, 1979
Aue, D.H.; Bowers, M.T.,
Chapter 9. Stabilities of positive ions from equilibrium gas phase basicity measurements
in Ions Chemistry,, ed. M.T. Bowers, 1979. [all data]
Hobrock and Kiser, 1962
Hobrock, B.G.; Kiser, R.W.,
Electron impact spectroscopy of propylene sulfide,
J. Phys. Chem., 1962, 66, 1551. [all data]
McAlduff and Houk, 1977
McAlduff, E.J.; Houk, K.N.,
Photoelectron spectra of substituted oxiranes and thiiranes. Substituent effects on ionization potentials involving σ orbitals,
Can. J. Chem., 1977, 55, 318. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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