3H-1,2-Dithiole-4-carbonitrile,5-amino-3-thioxo- supplier

Name
5-AMINO-3-THIOXO-3H-(1,2)DITHIOLE-4-CARBONITRILE
EINECS
CAS No. 5147-74-0
Article Data5
CAS DataBase
Density 1.73 g/cm³
Solubility
Melting Point > 360 °C
Formula C₄H₂N₂S₃
Boiling Point 374.7 °C at 760 mmHg
Molecular Weight 174.271
Flash Point 180.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5-Amino-3-thioxo-3H-1,2-dithiole-4-carbonitrile;
PSA 138.38000
LogP 2.57418

3H-1,2-Dithiole-4-carbonitrile,5-amino-3-thioxo- Specification

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

Product Name

5-AMINO-3-THIOXO-3H-(1,2)DITHIOLE-4-CARBONITRILE

3H-1,2-Dithiole-4-carbonitrile,5-amino-3-thioxo- Specification

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