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CAS No.: | 6258-63-5 |
---|---|
Name: | 2-Thienylmethanethiol |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C5H6S2 |
Molecular Weight: | 130.235 |
Synonyms: | (Thiophen-2-yl)methanethiol;2-(Mercaptomethyl)thiophene;2-Thienylmethanethiol;2-Thienylmethyl mercaptan;Thenyl mercaptan; |
EINECS: | 228-394-1 |
Density: | 1.191 g/cm3 |
Boiling Point: | 200.3 °C at 760 mmHg |
Flash Point: | 74.9 °C |
Solubility: | slightly soluble in water |
Appearance: | clear colourless to slightly yellow liquid |
Hazard Symbols: | Xi |
Risk Codes: | 36-43-22 |
Safety: | 24/25 |
PSA: | 67.04000 |
LogP: | 2.17790 |
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The IUPAC name of 2-Thiophenemethanethiol is thiophen-2-ylmethanethiol. With the CAS registry number 6258-63-5, it is also named as 2-Thenylmercaptan. The product's category is Sulfur. Besides, it is clear colourless to slightly yellow liquid, which should be stored in closed containers in a cool, dry warehouse away from fire. When you are using this chemical, please avoid contact with skin and eyes. In addition, its molecular formula is C5H6S2 and molecular weight is 130.22.
The other characteristics of this product can be summarized as: (1)EINECS: 228-394-1; (2)ACD/LogP: 2.42; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.42; (5)ACD/LogD (pH 7.4): 2.41; (6)ACD/BCF (pH 5.5): 40.44; (7)ACD/BCF (pH 7.4): 39.77; (8)ACD/KOC (pH 5.5): 491.79; (9)ACD/KOC (pH 7.4): 483.59; (10)#H bond acceptors: 0; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 2; (13)Polar Surface Area: 53.54 Å2; (14)Index of Refraction: 1.601; (15)Molar Refractivity: 37.44 cm3; (16)Molar Volume: 109.2 cm3; (17)Polarizability: 14.84×10-24cm3; (18)Surface Tension: 42.5 dyne/cm; (19)Density: 1.191 g/cm3; (20)Flash Point: 74.9 °C; (21)Enthalpy of Vaporization: 41.86 kJ/mol; (22)Boiling Point: 200.3 °C at 760 mmHg; (23)Vapour Pressure: 0.463 mmHg at 25 °C.
Preparation of 2-Thiophenemethanethiol: this chemical can be prepared by 2-Chloromethyl-thiophene.
The yield is 80 %.
Uses of 2-Thiophenemethanethiol: it can react with Di-[3]thienyl-butadiyne to get 3'-Thiophen-3-ylmethyl-[2,2';5',3'']terthiophene.
This reaction needs Dimethylsulfoxide and KOH at ambient temperature for 1 hour. The yield is 68 %.
People can use the following data to convert to the molecule structure.
(1)SMILES: SCc1sccc1
(2)InChI: InChI=1/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
(3)InChIKey: GCZQHDFWKVMZOE-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
(5)Std. InChIKey: GCZQHDFWKVMZOE-UHFFFAOYSA-N