-
Name
2-(5-MERCAPTO-1,3,4-THIADIAZOL-2-YLTHIO)SUCCINIC ACID
- EINECS
- CAS No. 125605-97-2
- Density 1.94 g/cm3
- Solubility
- Melting Point
- Formula C6H6N2O4S3
- Boiling Point 421.9 °C at 760 mmHg
- Molecular Weight 266.32
- Flash Point 209 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 2-[(5-Mercapto-1,3,4-thiadiazol-2-yl)thio]succinic acid;
- PSA 192.72000
- LogP 0.84680
Butanedioic acid,2-[(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]- Specification
The Butanedioic acid,2-[(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]-, with the CAS registry number of 125605-97-2, is also known as 2-[(5-Mercapto-1,3,4-thiadiazol-2-yl)thio]succinic acid. Its molecular formula is C6H6N2O4S3 and molecular weight is 266.32. What's more, its IUPAC name is 2-[(2-Sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid.
Physical properties about the Butanedioic acid,2-[(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]- are: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 150.89 Å2; (11)Index of Refraction: 1.829; (12)Molar Refractivity: 60.1 cm3; (13)Molar Volume: 136.9 cm3; (14)Surface Tension: 89.3 dyne/cm; (15)Density: 1.94 g/cm3; (16)Flash Point: 209 °C; (17)Enthalpy of Vaporization: 74.15 kJ/mol; (18)Boiling Point: 421.9 °C at 760 mmHg; (19)Vapour Pressure: 2.66E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C1SC(\SC(C(=O)O)CC(=O)O)=N/N1
(2) InChI: InChI=1/C6H6N2O4S3/c9-3(10)1-2(4(11)12)14-6-8-7-5(13)15-6/h2H,1H2,(H,7,13)(H,9,10)(H,11,12)
(3) InChIKey: YUMSRJNRCPVTBZ-UHFFFAOYAQ
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