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2-Methylthiophenothiazine

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Name

2-Methylthiophenothiazine

EINECS 231-581-0
CAS No. 7643-08-5 Density 1.34 g/cm3
PSA 62.63000 LogP 4.75470
Solubility N/A Melting Point 140-144 °C
Formula C13H11NS2 Boiling Point 421 °C at 760 mmHg
Molecular Weight 245.369 Flash Point 208.4 °C
Transport Information N/A Appearance N/A
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 7643-08-5 (2-Methylthiophenothiazine) Hazard Symbols N/A
Synonyms

Phenothiazine,2-(methylthio)- (6CI,7CI,8CI);2-(Methylthio)phenothiazine;2-Methylthio-10H-phenothiazine;3-(Methylthio)phenothiazine;

Article Data 16

2-Methylthiophenothiazine Synthetic route

13313-45-6

N-(3-methylthiophenyl)phenylamine

7643-08-5

2-(methylthio)-10H-phenothiazine

Conditions
ConditionsYield
With iodine In acetone for 0.0133333h; Irradiation;82%
With iodine; sulfur at 135℃; for 1h;
129846-83-9

2-(2-fluorophenylthio)-5-(methylthio)aniline

7643-08-5

2-(methylthio)-10H-phenothiazine

Conditions
ConditionsYield
With sodium hydride In xylene for 10h; Heating;65%
Multi-step reaction with 2 steps
1: 89 percent / 4 h / Heating
2: 1.) K2CO3, 2.) 20percent ethanolic KOH / 1.) DMF, reflux, 15 h, 2.) ethanol, reflux, 6 h
View Scheme
7623-78-1

2-(2-bromophenylthio)-5-(methylthio)aniline

7643-08-5

2-(methylthio)-10H-phenothiazine

Conditions
ConditionsYield
With copper; potassium carbonate In N,N-dimethyl-formamide for 15h; Heating;55%
38076-67-4

10H-phenothiazine-10-carbaldehyde

7643-08-5

2-(methylthio)-10H-phenothiazine

Conditions
ConditionsYield
In AlCl351%
In AlCl351%
In 1,1,2,2-tetrachloroethane40%
In 1,1,2,2-tetrachloroethane40%
13313-45-6

N-(3-methylthiophenyl)phenylamine

A

20349-56-8

4-methylsulfanyl-phenothiazine

B

7643-08-5

2-(methylthio)-10H-phenothiazine

Conditions
ConditionsYield
With iodine; sulfur at 160℃;
99970-41-9

10H-phenothiazine-2-thiol

77-78-1

dimethyl sulfate

7643-08-5

2-(methylthio)-10H-phenothiazine

Conditions
ConditionsYield
With sodium hydroxide
16868-91-0

2-methylsulfanyl-phenothiazine-10-carboxylic acid hydrazide

7643-08-5

2-(methylthio)-10H-phenothiazine

Conditions
ConditionsYield
With butanone In ethanol Product distribution; Heating; other ketones : diethyl ketone, acetophenone;
5166-81-4

3-Acetamino-1-methylmercapto-4-<2-brom-phenylmercapto>-benzol

A

7643-08-5

2-(methylthio)-10H-phenothiazine

B

129847-12-7

2-(methylyhio)-7-(2-(methylthio)phenothiazine-10-yl)-phenothiazine

Conditions
ConditionsYield
With potassium hydroxide; copper; potassium carbonate 1.) DMF, reflux, 15 h, 2.) ethanol, reflux, 5 h; Yield given. Multistep reaction. Yields of byproduct given;
129846-84-0

2-(2-fluorophenylthio)-5-(methylthio)acetanilide

7643-08-5

2-(methylthio)-10H-phenothiazine

Conditions
ConditionsYield
With potassium hydroxide; potassium carbonate 1.) DMF, reflux, 15 h, 2.) ethanol, reflux, 6 h; Yield given. Multistep reaction;
1199-36-6

1-chloro-4-(methylthio)-2-nitrobenzene

7643-08-5

2-(methylthio)-10H-phenothiazine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 79 percent / NaOH / ethanol / 6 h / Heating
2: 1.) FeCl3*6H2O, active carbon, 2.) 80percent N2H4*H2O / 1.) ethanol, RT, 2.) RT, 10 h
3: 55 percent / K2CO3, Cu / dimethylformamide / 15 h / Heating
View Scheme
Multi-step reaction with 4 steps
1: 89 percent / K2CO3 / dimethylformamide / 3.5 h / 60 °C
2: 99 percent / active carbon, N2H4, FeCl3*6H2O / ethanol / 10 h / Heating
3: 89 percent / 4 h / Heating
4: 1.) K2CO3, 2.) 20percent ethanolic KOH / 1.) DMF, reflux, 15 h, 2.) ethanol, reflux, 6 h
View Scheme
Multi-step reaction with 3 steps
1: 89 percent / K2CO3 / dimethylformamide / 3.5 h / 60 °C
2: 99 percent / active carbon, N2H4, FeCl3*6H2O / ethanol / 10 h / Heating
3: 65 percent / 80percent NaH / xylene / 10 h / Heating
View Scheme

2-Methylthiophenothiazine Specification

The 10H-Phenothiazine,2-(methylthio)- is an organic compound with the formula C13H11NS2. The systematic name of this chemical is 2-(methylsulfanyl)-10H-phenothiazine. With the CAS registry number 7643-08-5 and EINECS 231-581-0, it is also named as 2-(Methylthio)-10H-phenothiazine. Additionally, this chemical should be stored in the cool and dry place.

The other characteristics of 10H-Phenothiazine,2-(methylthio)- can be summarized as: (1)ACD/LogP: 4.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.67; (4)ACD/LogD (pH 7.4): 4.67; (5)ACD/BCF (pH 5.5): 2071.05; (6)ACD/BCF (pH 7.4): 2071.05; (7)ACD/KOC (pH 5.5): 8228.61; (8)ACD/KOC (pH 7.4): 8228.61; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 53.84 Å2; (13)Index of Refraction: 1.741; (14)Molar Refractivity: 73.71 cm3; (15)Molar Volume: 182.5 cm3; (16)Polarizability: 29.22×10-24 cm3; (17)Surface Tension: 63.7 dyne/cm; (18)Density: 1.34 g/cm3; (19)Flash Point: 208.4 °C; (20)Enthalpy of Vaporization: 67.49 kJ/mol; (21)Boiling Point: 421 °C at 760 mmHg; (22)Vapour Pressure: 2.69E-07 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:S(c2cc1Nc3c(Sc1cc2)cccc3)C
2. InChI:InChI=1/C13H11NS2/c1-15-9-6-7-13-11(8-9)14-10-4-2-3-5-12(10)16-13/h2-8,14H,1H3
3. InChIKey:OBVKBOLDEFIQDP-UHFFFAOYAV
4. Std. InChI:InChI=1S/C13H11NS2/c1-15-9-6-7-13-11(8-9)14-10-4-2-3-5-12(10)16-13/h2-8,14H,1H3
5. Std. InChIKey:OBVKBOLDEFIQDP-UHFFFAOYSA-N

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