2-Thiophenethiol

Formula: C₄H₄S₂
Molecular weight: 116.205
IUPAC Standard InChI: InChI=1S/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H
IUPAC Standard InChIKey: SWEDAZLCYJDAGW-UHFFFAOYSA-N
CAS Registry Number: 7774-74-5
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: 2-Mercaptothiophene; Thiophene-2-thiol; 2-thienylthiol; 2-Thienyl mercaptan; α-Thienyl mercaptan; 3-Mercaptothiophene
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Other data available:
- Mass spectrum (electron ionization)
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Gas Chromatography

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	OV-101	130.	942.	Misharina, Aerov, et al., 1990	50. m/0.32 mm/0.5 μm, He
Capillary	OV-101	140.	946.	Misharina, Aerov, et al., 1990	50. m/0.32 mm/0.5 μm, He
Capillary	OV-101	150.	953.	Misharina, Aerov, et al., 1990	50. m/0.32 mm/0.5 μm, He

Kovats' RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1530.	Yeo and Shibamoto, 1991	He, 60. C @ 4. min, 4. K/min, 180. C @ 30. min; Column length: 60. m; Column diameter: 0.25 mm

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	OV-101	920.	Misharina, Aerov, et al., 1990	50. m/0.32 mm/0.5 μm, He, 4. K/min; T_start: 50. C
Capillary	OV-101	921.	Misharina, Aerov, et al., 1990	50. m/0.32 mm/0.5 μm, He, 2. K/min; T_start: 80. C
Capillary	OV-101	925.	Misharina, Aerov, et al., 1990	50. m/0.32 mm/0.5 μm, He, 4. K/min; T_start: 80. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	VF-5MS	976.7	Tret'yakov, 2007	30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	CP-WAX 57CB	1559.	Whitfield, Mottram, et al., 1988	He, 60. C @ 5. min, 4. K/min, 200. C @ 10. min; Column length: 50. m; Column diameter: 0.32 mm
Capillary	CP-WAX 57CB	1561.	Whitfield, Mottram, et al., 1988	He, 60. C @ 5. min, 4. K/min, 200. C @ 10. min; Column length: 50. m; Column diameter: 0.32 mm

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	961.	Shedid, 2010	30. m/0.25 mm/0.25 μm, Helium, 4. K/min; T_start: 50. C; T_end: 220. C
Capillary	DB-1	953.	Tai and Ho, 1998	60. m/0.32 mm/1.0 μm, He, 2. K/min; T_start: 40. C; T_end: 280. C

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	Carbowax 20M	1532.	Shibamoto and Russell, 1977	1. K/min; Column length: 100. m; Column diameter: 0.25 mm; T_start: 70. C; T_end: 170. C
Capillary	Carbowax 20M	1524.	Shibamoto and Russell, 1976	N2, 1. K/min; Column length: 100. m; Column diameter: 0.25 mm; T_start: 70. C; T_end: 170. C

References

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Misharina, Aerov, et al., 1990
Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas Chromatographic infrared and mass spectrometric data for identification of isomeric alkylthienylsulphides, Zh. Anal. Khim., 1990, 45, 535-543. [all data]

Yeo and Shibamoto, 1991
Yeo, H.C.H.; Shibamoto, T., Microwave-induced volatiles of the Maillard model system under different pH conditions, J. Agric. Food Chem., 1991, 39, 2, 370-373, https://doi.org/10.1021/jf00002a029 . [all data]

Tret'yakov, 2007
Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2007. [all data]

Whitfield, Mottram, et al., 1988
Whitfield, F.B.; Mottram, D.S.; Brock, S.; Puckey, D.J.; Salter, L.J., Effect of Phospholipid on the Formation of Volatile Heterocyclic Compounds in Heated Aqueous Solutions of Amino Acids and Ribose, J. Sci. Food Agric., 1988, 42, 3, 261-272, https://doi.org/10.1002/jsfa.2740420309 . [all data]

Shedid, 2010
Shedid, S., Chemical composition and antioxidant activity of Mallard reaction products generated from glutathione or Cysteine/glucose, World Appl. Sci. J., 2010, 9, 10, 1148-1154. [all data]

Tai and Ho, 1998
Tai, C.-Y.; Ho, C.-T., Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds, J. Agric. Food Chem., 1998, 46, 6, 2260-2265, https://doi.org/10.1021/jf971111t . [all data]

Shibamoto and Russell, 1977
Shibamoto, T.; Russell, G.F., A study of the volatiles isolated from a D-glucose-hydrogen sulfide-ammonia model system, J. Agric. Food Chem., 1977, 25, 1, 109-112, https://doi.org/10.1021/jf60209a054 . [all data]

Shibamoto and Russell, 1976
Shibamoto, T.; Russell, G.F., Study of meat volatiles associated with aroma generated in a D-glucose-hydrogen sulfide-ammonia model system, J. Agric. Food Chem., 1976, 24, 4, 843-846, https://doi.org/10.1021/jf60206a047 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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