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131235-01-3

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Basic Information
CAS No.: 131235-01-3
Name: (2R,3S)-2-Amino-3-(benzylthio)butanoic acid
Article Data: 1
Molecular Structure:
Molecular Structure of 131235-01-3 ((2R,3S)-2-Amino-3-(benzylthio)butanoic acid)
Formula: C11H15NO2S
Molecular Weight: 225.312
Synonyms: (2R,3S)-2-Amino-3-(benzylthio)butanoic acid;
Density: 1.219 g/cm3
Melting Point: 190 - 192 °C
Boiling Point: 382.9 °C at 760 mmHg
Flash Point: 185.4 °C
PSA: 88.62000
LogP: 2.42050
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Specification

The cas register number of (2R,3S)-2-Amino-3-(benzylthio)butanoic acid is 131235-01-3. It also can be called as Butanoic acid,2-amino-3-[(phenylmethyl)thio]-, [S-(R*,S*)]- (9CI) and the Systematic name about this chemical is butanoic acid, 2-amino-3-[(phenylmethyl)thio]-, (2R,3S)-.

Physical properties about (2R,3S)-2-Amino-3-(benzylthio)butanoic acid are: (1)ACD/LogP: 2.44; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1.61; (5)ACD/KOC (pH 7.4): 1.54; (6)#H bond acceptors: 3; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 6; (9)Polar Surface Area: 88.62Å2; (10)Index of Refraction: 1.594; (11)Molar Refractivity: 62.71 cm3; (12)Molar Volume: 184.7 cm3; (13)Polarizability: 24.86x10-24cm3; (14)Surface Tension: 53.3 dyne/cm; (15)Enthalpy of Vaporization: 66.6 kJ/mol; (16)Boiling Point: 382.9 °C at 760 mmHg; (17)Vapour Pressure: 1.51E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: C[C@@H]([C@@H](C(=O)O)N)SCc1ccccc1
(2)InChI: InChI=1/C11H15NO2S/c1-8(10(12)11(13)14)15-7-9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,13,14)/t8-,10-/m0/s1
(3)InChIKey: LFDBFDNFEXIDJQ-WPRPVWTQBM
(4)Std. InChI: InChI=1S/C11H15NO2S/c1-8(10(12)11(13)14)15-7-9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,13,14)/t8-,10-/m0/s1
(5)Std. InChIKey: LFDBFDNFEXIDJQ-WPRPVWTQSA-N