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| CAS No.: | 20731-74-2 |
|---|---|
| Name: | 3-(METHYLTHIO)THIOPHENE |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C5H6S2 |
| Molecular Weight: | 130.235 |
| Synonyms: | 3-Methylsulfanylthiophene;3-(Methylthio)thiophene; |
| Density: | 1.18 g/cm3 |
| Boiling Point: | 191.5 °C at 760 mmHg |
| Flash Point: | 69.6 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 53.54000 |
| LogP: | 2.47000 |
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Specification
The Thiophene,3-(methylthio)-, with the CAS registry number 20731-74-2, is also known as 3-Methylsulfanylthiophene. It belongs to the product categories of Thiophenes & Benzothiophenes; Thiophenes & Benzothiophenes. This chemical's molecular formula is C5H6S2 and molecular weight is 130.23. What's more, its systematic name is 3-(Methylsulfanyl)thiophene. When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin or other mucous membranes.
Physical properties about Thiophene,3-(methylthio)- are: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.38; (4)ACD/LogD (pH 7.4): 2.38; (5)ACD/BCF (pH 5.5): 38.07; (6)ACD/BCF (pH 7.4): 38.07; (7)ACD/KOC (pH 5.5): 470.97; (8)ACD/KOC (pH 7.4): 470.97; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 53.54 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 37.53 cm3; (15)Molar Volume: 109.9 cm3; (16)Surface Tension: 42.6 dyne/cm; (17)Density: 1.18 g/cm3; (18)Flash Point: 69.6 °C; (19)Enthalpy of Vaporization: 41.02 kJ/mol; (20)Boiling Point: 191.5 °C at 760 mmHg; (21)Vapour Pressure: 0.714 mmHg at 25 °C.
Preparation of Thiophene,3-(methylthio)-: this chemical is prepared by reaction of 3-Bromo-thiophene with Methanethiol; sodium salt.
The reaction occurs with reagent CuO and KI and other condition at temperature of 115-120 °C for 77 hours. The yield is 41 %.
Uses of Thiophene,3-(methylthio)-: it is used to produce other chemicals. For example, it is used to produce Thiophene,3-(methylthio)-.
The reaction occurs with reagent H2O2 and solvent Acetic acid and other condition. The yield is 55 %.
You can still convert the following datas into molecular structure:
(1) SMILES: S(c1ccsc1)C
(2) InChI: InChI=1/C5H6S2/c1-6-5-2-3-7-4-5/h2-4H,1H3
(3) InChIKey: OTYBVBDWIKXFDO-UHFFFAOYAV