CAS No.6264-40-0,5-METHYLTHIO-1,3,4-THIADIAZOLE-2-THIOL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	6264-40-0
Name:	5-METHYLTHIO-1,3,4-THIADIAZOLE-2-THIOL
Article Data:	15

Formula:	C₃H₄N₂S₃
Molecular Weight:	164.276
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;
EINECS:	228-423-8
Density:	1.67 g/cm³
Melting Point:	138-141 °C(lit. )
Boiling Point:	243.3 °C at 760 mmHg
Flash Point:	101 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	118.12000
LogP:	1.54870

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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