CAS No.51988-14-8,(S)-(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl) benzenecarbothioate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	51988-14-8
Name:	(S)-(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl) benzenecarbothioate

Formula:	C₉H₆N₂OS₃
Molecular Weight:	254.357
Synonyms:	2,5-Dimercapto-1,3,4-thiadiazolemonobenzoate;2,5-Dimercapto-1,3,4-thiadiazole monobenzoate ester;
EINECS:	257-581-0
Density:	1.54 g/cm³
Boiling Point:	393.3 °C at 760 mmHg
Flash Point:	191.7 °C
PSA:	135.19000
LogP:	2.75930

Synthetic route

: 98-88-4
benzoyl chloride

2.5-dithione-1.3.4-thiodiazolidine: 2.5-dithione-1.3.4-thiodiazolidine

: 51988-14-8
5-benzoylmercapto-3H-[1,3,4]thiadiazole-2-thione

Conditions

Conditions	Yield
With ethanol

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Specification

The Benzenecarbothioicacid, S-(4, 5-dihydro-5-thioxo-1, 3, 4-thiadiazol-2-yl) ester, with the CAS registry number 51988-14-8, is also known as (S)-(4, 5-Dihydro-5-thioxo-1, 3, 4-thiadiazol-2-yl) benzenecarbothioate. Its EINECS registry number is 257-581-0. This chemical's molecular formula is C₉H₆N₂OS₃ and molecular weight is 254.35174. What's more, its IUPAC name is S-(2-Sulfanylidene-3H-1, 3, 4-thiadiazol-5-yl) benzenecarbothioate.

Physical properties about Benzenecarbothioicacid, S-(4, 5-dihydro-5-thioxo-1, 3, 4-thiadiazol-2-yl) ester are: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.41; (4)ACD/LogD (pH 7.4): 0.24; (5)ACD/BCF (pH 5.5): 4.63; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 64.56; (8)ACD/KOC (pH 7.4): 4.41; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 115.36 Å²; (13)Index of Refraction: 1.774; (14)Molar Refractivity: 68.83 cm³; (15)Molar Volume: 164.8 cm³; (16)Polarizability: 27.28×10^-24 cm³; (17)Surface Tension: 63.3 dyne/cm; (18)Density: 1.54 g/cm³; (19)Flash Point: 191.7 °C; (20)Enthalpy of Vaporization: 64.32 kJ/mol; (21)Boiling Point: 393.3 °C at 760 mmHg; (22)Vapour Pressure: 2.15E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(S/C1=N/NC(=S)S1)c2ccccc2
(2) InChI: InChI=1/C9H6N2OS3/c12-7(6-4-2-1-3-5-6)14-9-11-10-8(13)15-9/h1-5H,(H,10,13)
(3) InChIKey: KIFSWJVHFMQPOS-UHFFFAOYAJ