Basic Information | Post buying leads | Suppliers |
Name |
2,5-Dimercapto-1,3,4-thiadiazole monobenzoate |
EINECS | 257-581-0 |
CAS No. | 51988-14-8 | Density | 1.54 g/cm3 |
PSA | 135.19000 | LogP | 2.75930 |
Solubility | N/A | Melting Point |
N/A |
Formula | C9H6N2OS3 | Boiling Point | 393.3 °C at 760 mmHg |
Molecular Weight | 254.357 | Flash Point | 191.7 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2,5-Dimercapto-1,3,4-thiadiazolemonobenzoate;2,5-Dimercapto-1,3,4-thiadiazole monobenzoate ester; |
benzoyl chloride
5-benzoylmercapto-3H-[1,3,4]thiadiazole-2-thione
Conditions | Yield |
---|---|
With ethanol |
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