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CAS No.: | 5147-74-0 |
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Name: | 5-AMINO-3-THIOXO-3H-(1,2)DITHIOLE-4-CARBONITRILE |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C4H2N2S3 |
Molecular Weight: | 174.271 |
Synonyms: | 5-Amino-3-thioxo-3H-1,2-dithiole-4-carbonitrile; |
Density: | 1.73 g/cm3 |
Melting Point: | > 360 °C |
Boiling Point: | 374.7 °C at 760 mmHg |
Flash Point: | 180.4 °C |
PSA: | 138.38000 |
LogP: | 2.57418 |
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The 3H-1, 2-Dithiole-4-carbonitrile, 5-amino-3-thioxo-, with the CAS registry number5147-74-0 , is also known as 5-Amino-3-thioxo-3H-1, 2-dithiole-4-carbonitrile. This chemical's molecular formula is C4H2N2S3 and molecular weight is 174.27. What's more, its IUPAC name is 3-Amino-5-sulfanylidenedithiole-4-carbonitrile.
Physical properties about 3H-1, 2-Dithiole-4-carbonitrile, 5-amino-3-thioxo- are: (1)ACD/LogP: -0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.49; (4)ACD/LogD (pH 7.4): -0.49; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.94; (8)ACD/KOC (pH 7.4): 12.94; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 109.72 Å2; (13)Index of Refraction: 1.844; (14)Molar Refractivity: 44.68 cm3; (15)Molar Volume: 100.4 cm3; (16)Polarizability: 17.71×10-24 cm3; (17)Surface Tension: 118.2 dyne/cm; (18)Density: 1.73 g/cm3; (19)Flash Point: 180.4 °C; (20)Enthalpy of Vaporization: 62.21 kJ/mol; (21)Boiling Point: 374.7 °C at 760 mmHg; (22)Vapour Pressure: 8.21E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C1SS/C(N)=C1/C#N
(2) InChI: InChI=1/C4H2N2S3/c5-1-2-3(6)8-9-4(2)7/h6H2
(3) InChIKey: IXPKEXWZTKXQBC-UHFFFAOYAG