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60725-23-7

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Basic Information
CAS No.: 60725-23-7
Name: 2-(5-MERCAPTO-1,3,4-THIADIAZOL-2-YLTHIO)PROPIONIC ACID
Article Data: 2
Molecular Structure:
Molecular Structure of 60725-23-7 (2-(5-MERCAPTO-1,3,4-THIADIAZOL-2-YLTHIO)PROPIONIC ACID)
Formula: C5H6N2O2S3
Molecular Weight: 222.313
Synonyms: 2-[(5-Sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid;2-(5-Mercapto-1,3,4-thiadiazol-2-ylthio)-;2-(5-Mercapto-1,3,4-thiadiazol-2-ylthio)-propionic acid;2-(5-Sulfanyl-1,3,4-thiadiazol-2-ylthio)propanoic acid;Propionic acid;
Density: 1.6 g/cm3
Boiling Point: 416.2 °C at 760 mmHg
Flash Point: 205.5 °C
PSA: 155.42000
LogP: 1.39200
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Specification

The Propanoic acid,2-[(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]-, with the CAS registry number 60725-23-7, is also known as 2-[(5-Sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid. This chemical's molecular formula is C5H6N2O2S3 and molecular weight is 222.31. What's more, its IUPAC name is 2-[(2-Sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propanoic acid.

Physical properties of Propanoic acid,2-[(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]- are: (1)ACD/LogP: 2.28; (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: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 155.42 Å2; (11)Index of Refraction: 1.672; (12)Molar Refractivity: 51.87 cm3; (13)Molar Volume: 138.4 cm3; (14)Polarizability: 20.56×10-24cm3; (15)Surface Tension: 87.4 dyne/cm; (16)Density: 1.6 g/cm3; (17)Flash Point: 205.5 °C; (18)Enthalpy of Vaporization: 70.57 kJ/mol; (19)Boiling Point: 416.2 °C at 760 mmHg; (20)Vapour Pressure: 1.14E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Sc1nnc(SC(C)C(O)=O)s1
(2)Std. InChI: InChI=1S/C5H6N2O2S3/c1-2(3(8)9)11-5-7-6-4(10)12-5/h2H,1H3,(H,6,10)(H,8,9)
(3)Std. InChIKey: ZFPMEDPHSLEAQZ-UHFFFAOYSA-N