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1,1-Bis(methylthio)-2-nitroethylene
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Name

1,1-Bis(methylthio)-2-nitroethylene

 EINECS 237-108-4
CAS No. 13623-94-4 Density 1.283 g/cm3
PSA 96.42000 LogP 2.31120
Solubility N/A Melting Point 125-127 °C(lit.)
Formula C4H7NO2S2 Boiling Point 248.6 °C at 760 mmHg
Molecular Weight 165.237 Flash Point 104.1 °C
Transport Information N/A Appearance yellow powder
Safety 26-37/39-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 13623-94-4 (1,1-BIS(METHYLTHIO)-2-NITROETHYLENE) Hazard Symbols IrritantXi
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;

Article Data 15

1,1-Bis(methylthio)-2-nitroethylene Synthetic route

25963-52-4

dipotassium 2-nitroethylene-1,1-dithiolate

77-78-1

dimethyl sulfate

13623-94-4

1,1-di(methylsulfanyl)-2-nitroethylene

Conditions
ConditionsYield
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
25963-52-4

dipotassium 2-nitroethylene-1,1-dithiolate

74-88-4

methyl iodide

13623-94-4

1,1-di(methylsulfanyl)-2-nitroethylene

Conditions
ConditionsYield
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%
77-78-1

dimethyl sulfate

potassium; nitro-dithioacetate

13623-94-4

1,1-di(methylsulfanyl)-2-nitroethylene

Conditions
ConditionsYield
With methanol In water for 2h; Ambient temperature;77%
75-15-0

carbon disulfide

75-52-5

nitromethane

74-88-4

methyl iodide

13623-94-4

1,1-di(methylsulfanyl)-2-nitroethylene

Conditions
ConditionsYield
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%
69014-10-4, 71916-64-8

2-[(2-guanidinothiazol-4-yl)methylthio]ethylamine dihydrochloride

A

1-{2-[(2-guanidino-4-thiazolyl)methylthio]ethylamino}-1-methylthio-2-nitroethene

B

13623-94-4

1,1-di(methylsulfanyl)-2-nitroethylene

Conditions
ConditionsYield
With sodium methylate In methanolA 65%
B n/a
127476-96-4

nitro ketene dithioacetal

74-88-4

methyl iodide

13623-94-4

1,1-di(methylsulfanyl)-2-nitroethylene

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 20℃; Inert atmosphere;
13623-94-4

1,1-di(methylsulfanyl)-2-nitroethylene

71090-35-2

1,1-diamino-2-nitroethene

Conditions
ConditionsYield
With ammonia In methanol at 50℃; for 18h;100%
With ammonia77%
With ammonia In methanol at 50℃; for 18h;76.9%
104-94-9

4-methoxy-aniline

13623-94-4

1,1-di(methylsulfanyl)-2-nitroethylene

143884-69-9

(E)-4-methoxy-N-[1-(methylthio)-2-nitroethenyl]benzenamine

Conditions
ConditionsYield
In ethanol at 110℃; for 1.5h; Microwave irradiation; Inert atmosphere;99%
In ethanol for 24h; Heating;91%
109-73-9

N-butylamine

13623-94-4

1,1-di(methylsulfanyl)-2-nitroethylene

1456912-96-1

N,N'-dibutyl-2-nitroethene-1,1-diamine

Conditions
ConditionsYield
In ethanol for 48h; Reflux;99%
2508-29-4

5-hydroxypentylamine

13623-94-4

1,1-di(methylsulfanyl)-2-nitroethylene

1456912-97-2

5,5'-((2-nitroethene-1,1-diyl)bis(azanediyl))bis(pentan-1-ol)

Conditions
ConditionsYield
In ethanol for 48h; Reflux;99%

1,1-Bis(methylthio)-2-nitroethylene Specification

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

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