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CAS No.: | 13623-94-4 |
---|---|
Name: | 1,1-BIS(METHYLTHIO)-2-NITROETHYLENE |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C4H7NO2S2 |
Molecular Weight: | 165.237 |
Synonyms: | Ketene,nitro-, dimethyl mercaptole (8CI);Ethylene, 1,1-bis(methylthio)-2-nitro-(8CI);1,1-Bis(methylsulfanyl)-2-nitroethene;1,1-Bis(methylthio)-2-nitroethene;1-Nitro-2,2-bis(methylmercapto)ethylene;1-Nitro-2,2-bis(methylthio)ethene;1-Nitro-2,2-bis(methylthio)ethylene;2,2-Bis(methylthio)-1-nitroethylene;NSC241513; |
EINECS: | 237-108-4 |
Density: | 1.283 g/cm3 |
Melting Point: | 125-127 °C(lit.) |
Boiling Point: | 248.6 °C at 760 mmHg |
Flash Point: | 104.1 °C |
Appearance: | yellow powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39-36 |
PSA: | 96.42000 |
LogP: | 2.31120 |
dipotassium 2-nitroethylene-1,1-dithiolate
dimethyl sulfate
1,1-di(methylsulfanyl)-2-nitroethylene
Conditions | Yield |
---|---|
In hexane; toluene at 0℃; for 2.5h; | 85% |
In methanol at 20℃; for 2h; | 70% |
In methanol at 20℃; for 2h; | 70% |
In methanol at 20℃; for 2h; | 70% |
In methanol; water |
dipotassium 2-nitroethylene-1,1-dithiolate
methyl iodide
1,1-di(methylsulfanyl)-2-nitroethylene
Conditions | Yield |
---|---|
In N,N-dimethyl-formamide at 0 - 20℃; Inert atmosphere; | 77.5% |
In N,N-dimethyl-formamide at 0 - 20℃; Inert atmosphere; | 77.5% |
In acetonitrile at 20℃; | 60% |
dimethyl sulfate
1,1-di(methylsulfanyl)-2-nitroethylene
Conditions | Yield |
---|---|
With methanol In water for 2h; Ambient temperature; | 77% |
carbon disulfide
nitromethane
methyl iodide
1,1-di(methylsulfanyl)-2-nitroethylene
Conditions | Yield |
---|---|
Stage #1: carbon disulfide; nitromethane at -15℃; for 0.25h; Inert atmosphere; Stage #2: With potassium hydroxide In methanol at -10℃; for 2h; Inert atmosphere; Stage #3: methyl iodide In methanol; water at 20℃; for 2h; | 74% |
Stage #1: carbon disulfide; nitromethane With potassium hydroxide In ethanol at 20℃; for 0.5h; Stage #2: methyl iodide In N,N-dimethyl-formamide at 20℃; for 1h; | 72% |
2-[(2-guanidinothiazol-4-yl)methylthio]ethylamine dihydrochloride
B
1,1-di(methylsulfanyl)-2-nitroethylene
Conditions | Yield |
---|---|
With sodium methylate In methanol | A 65% B n/a |
nitro ketene dithioacetal
methyl iodide
1,1-di(methylsulfanyl)-2-nitroethylene
Conditions | Yield |
---|---|
In N,N-dimethyl-formamide at 20℃; Inert atmosphere; |
1,1-di(methylsulfanyl)-2-nitroethylene
1,1-diamino-2-nitroethene
Conditions | Yield |
---|---|
With ammonia In methanol at 50℃; for 18h; | 100% |
With ammonia | 77% |
With ammonia In methanol at 50℃; for 18h; | 76.9% |
4-methoxy-aniline
1,1-di(methylsulfanyl)-2-nitroethylene
(E)-4-methoxy-N-[1-(methylthio)-2-nitroethenyl]benzenamine
Conditions | Yield |
---|---|
In ethanol at 110℃; for 1.5h; Microwave irradiation; Inert atmosphere; | 99% |
In ethanol for 24h; Heating; | 91% |
N-butylamine
1,1-di(methylsulfanyl)-2-nitroethylene
N,N'-dibutyl-2-nitroethene-1,1-diamine
Conditions | Yield |
---|---|
In ethanol for 48h; Reflux; | 99% |
5-hydroxypentylamine
1,1-di(methylsulfanyl)-2-nitroethylene
5,5'-((2-nitroethene-1,1-diyl)bis(azanediyl))bis(pentan-1-ol)
Conditions | Yield |
---|---|
In ethanol for 48h; Reflux; | 99% |
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The IUPAC name of Ethene,1,1-bis(methylthio)-2-nitro- is 1,1-bis(methylsulfanyl)-2-nitroethene. With the CAS registry number 68648-82-8, it is also named as 1-Nitro-2,2-bis(methylthio)ethylene. The product's categories are Ethanes / ethenes; Sulfur Compounds (for Synthesis); Synthetic Organic Chemistry. In addition, its molecular formula is C4H7NO2S2 and its molecular weight is 165.23. It is used as intermediate of Ranitidine. Besides, this chemical is yellow powder which should be stored in closed, cool and dry place at 2-8 °C.
The other characteristics of Ethene,1,1-bis(methylthio)-2-nitro- can be summarized as: (1)EINECS: 237-108-4; (2)ACD/LogP: 0.99; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.99; (5)ACD/LogD (pH 7.4): 0.99; (6)ACD/BCF (pH 5.5): 3.31; (7)ACD/BCF (pH 7.4): 3.31; (8)ACD/KOC (pH 5.5): 82; (9)ACD/KOC (pH 7.4): 82; (10)#H bond acceptors: 3; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 3; (13)Polar Surface Area: 96.42 Å2; (14)Index of Refraction: 1.574; (15)Molar Refractivity: 42.49 cm3; (16)Molar Volume: 128.6 cm3; (17)Polarizability: 16.84×10-24cm3; (18)Surface Tension: 45.6 dyne/cm; (19)Density: 1.283 g/cm3; (20)Flash Point: 104.1 °C; (21)Melting point: 125-127 °C; (22)Enthalpy of Vaporization: 46.61 kJ/mol; (23)Boiling Point: 248.6 °C at 760 mmHg; (24)Vapour Pressure: 0.0379 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection when use it. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES: [O-][N+](=O)\C=C(/SC)SC
(2)InChI: InChI=1/C4H7NO2S2/c1-8-4(9-2)3-5(6)7/h3H,1-2H3
(3)InChIKey: NXGHEDHQXXXTTP-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C4H7NO2S2/c1-8-4(9-2)3-5(6)7/h3H,1-2H3
(5)Std. InChIKey: NXGHEDHQXXXTTP-UHFFFAOYSA-N