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1,3,4-Thiadiazole-2(3H)-thione,5-(methylthio)-

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1,3,4-Thiadiazole-2(3H)-thione,5-(methylthio)-

EINECS 228-423-8
CAS No. 6264-40-0 Density 1.67 g/cm3
PSA 118.12000 LogP 1.54870
Solubility N/A Melting Point 138-141 °C(lit. )
Formula C3H4N2S3 Boiling Point 243.3 °C at 760 mmHg
Molecular Weight 164.276 Flash Point 101 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 6264-40-0 (5-METHYLTHIO-1,3,4-THIADIAZOLE-2-THIOL) Hazard Symbols IrritantXi
Synonyms

1,3,4-Thiadiazole-2-thiol,5-(methylthio)- (7CI);D2-1,3,4-Thiadiazoline-5-thione, 2-(methylthio)- (6CI,8CI);2-Mercapto-5-methylthio-1,3,4-thiadiazole;2-Methylmercapto-1,3,4-thiadiazoline-5-thione;2-Methylthio-5-mercapto-1,3,4-thiadiazole;5-(Methylsulfanyl)-[1,3,4]thiadiazole-2-thiol;5-(Methylthio)-1,3,4-thiadiazol-2-thiol;5-Mercapto-2-methylthio-1,3,4-thiadiazole;5-Methylthio-1,3,4-thiadiazole-2-thiol;5-Methylthio-1,3,4-thiadiazoline-2-thione;

Article Data 15

1,3,4-Thiadiazole-2(3H)-thione,5-(methylthio)- Specification

The 1, 3, 4-Thiadiazole-2(3H)-thione, 5-(methylthio)-, with the CAS registry number of 6264-40-0, is also known as 5-Methylthio-1, 3, 4-thiadiazole-2-thiol. It belongs to the product categories of API Intermediates; Building Blocks; Heterocyclic Building Blocks; Thiadiazoles. Its EINECS registry number is 228-423-8. This chemical's molecular formula is C3H4N2S3 and molecular weight is 164.27. What's more, its IUPAC name is 5-Methylsulfanyl-3H-1, 3, 4-thiadiazole-2-thione.

Physical properties about 1, 3, 4-Thiadiazole-2(3H)-thione, 5-(methylthio)- are: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.32; (4)ACD/LogD (pH 7.4): -1.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.29; (8)ACD/KOC (pH 7.4): 1.04; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 98.29 Å2; (13)Index of Refraction: 1.818; (14)Molar Refractivity: 42.68 cm3; (15)Molar Volume: 98.2 cm3; (16)Polarizability: 16.92×10-24 cm3; (17)Surface Tension: 61.6 dyne/cm; (18)Density: 1.67 g/cm3; (19)Flash Point: 101 °C; (20)Enthalpy of Vaporization: 48.04 kJ/mol; (21)Boiling Point: 243.3 °C at 760 mmHg; (22)Melting Point: 138-141 °C(lit. ); (23)Vapour Pressure: 0.0323 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of [1, 3, 4]Thiadiazolidine-2, 5-dithione with Iodomethane at heating. The reaction needs reagent KOH and solvent Ethanol. The reaction time is 8 hours. The yield is about 93 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 5-(1, 1, 2-Trimethyl-allyl)-3H-[1, 3, 4]thiadiazole-2-thione. This reaction needs reagent Diethyl ether. Other condition of this reaction is reaction time of 4 hours at 0-5 °C. The yield is about 78 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C1SC(\SC)=N/N1
(2) InChI: InChI=1/C3H4N2S3/c1-7-3-5-4-2(6)8-3/h1H3,(H,4,6)
(3) InChIKey: CFWGYKRJMYXYND-UHFFFAOYAT

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