-
Name
3-(5-MERCAPTO-1,3,4-THIADIAZOL-2-YLTHIO)PROPIONIC ACID
- EINECS
- CAS No. 57658-21-6
- Density 1.76 g/cm3
- Solubility
- Melting Point
- Formula C5H6N2O2S3
- Boiling Point 400.6 °C at 760 mmHg
- Molecular Weight 222.313
- Flash Point 196.1 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms Propionicacid, 3-(5-mercapto-1,3,4-thiadiazol-2-ylthio)- (6CI);3-[(5-Mercapto-1,3,4-thiadiazol-2-yl)thio]propanoic acid;
- PSA 155.42000
- LogP 1.39360
3-[(5-Mercapto-1,3,4-thiadiazol-2-yl)thio]propanoic acid Specification
The CAS register number of 3-[(5-Mercapto-1,3,4-thiadiazol-2-yl)thio]propanoic acid is 57658-21-6. It also can be called as Propanoic acid,3-[(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]- and the systematic name about this chemical is 3-[(5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid. The molecular formula about this chemical is C5H6N2O2S3 and the molecular weight is 222.31.
Physical properties about 3-[(5-Mercapto-1,3,4-thiadiazol-2-yl)thio]propanoic acid are: (1)ACD/LogP: 0.58; (2)ACD/LogD (pH 5.5): -1.11; (3)ACD/LogD (pH 7.4): -3.87; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.01; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 124.59Å2; (12)Index of Refraction: 1.797; (13)Molar Refractivity: 53.79 cm3; (14)Molar Volume: 126.1 cm3; (15)Polarizability: 21.32x10-24cm3; (16)Surface Tension: 74.9 dyne/cm; (17)Enthalpy of Vaporization: 71.5 kJ/mol; (18)Boiling Point: 400.6 °C at 760 mmHg; (19)Vapour Pressure: 1.54E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C1SC(\SCCC(=O)O)=N/N1
(2)InChI: InChI=1/C5H6N2O2S3/c8-3(9)1-2-11-5-7-6-4(10)12-5/h1-2H2,(H,6,10)(H,8,9)
(3)InChIKey: GJIWVACHHXLDQV-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C5H6N2O2S3/c8-3(9)1-2-11-5-7-6-4(10)12-5/h1-2H2,(H,6,10)(H,8,9)
(5)Std. InChIKey: GJIWVACHHXLDQV-UHFFFAOYSA-N
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