Name: 2-Phenylethyl-beta-D-thiogalactoside
SKU: 63407-54-5

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Basic Information

Molecular Structure:
CAS No.:	63407-54-5
Name:	2-Phenylethyl-beta-D-thiogalactoside

Formula:	C₁₄H₂₀O₅S
Molecular Weight:	300.376
Synonyms:	Galactoside,phenethyl 1-thio- (6CI);2-Phenylethyl 1-thio-β-D-galactoside;2-Phenylethyl 1-thio-β-D-galactopyranoside;(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-phenylethylsulfanyl)oxane-3,4,;
Density:	1.39 g/cm³
Melting Point:	100 °C
Boiling Point:	539.7 °C at 760 mmHg
Flash Point:	280.2 °C
Appearance:	white solid
Safety:	22-24/25
PSA:	115.45000
LogP:	-0.23780

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Specification

The β-D-Galactopyranoside, 2-phenylethyl 1-thio-, with the CAS registry number 63407-54-5, is also known as 2-Phenylethyl 1-thio-β-D-galactopyranoside. This chemical's molecular formula is C₁₄H₂₀O₅S and molecular weight is 300.37. What's more, its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-phenylethylsulfanyl)oxane-3,4,5-triol. You should not breathe dust. When using it, you must avoid contact with eyes. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides and strong acids.

Physical properties of β-D-Galactopyranoside, 2-phenylethyl 1-thio- are: (1)ACD/LogP: 0.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.3; (4)ACD/LogD (pH 7.4): 0.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.75; (8)ACD/KOC (pH 7.4): 34.75; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 71.45 Å²; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 77.53 cm³; (15)Molar Volume: 215.8 cm³; (16)Polarizability: 30.73×10^-24cm³; (17)Surface Tension: 70.4 dyne/cm; (18)Density: 1.39 g/cm³; (19)Flash Point: 280.2 °C; (20)Enthalpy of Vaporization: 86.01 kJ/mol; (21)Boiling Point: 539.7 °C at 760 mmHg; (22)Vapour Pressure: 1.76E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)CCSC2C(C(C(C(O2)CO)O)O)O
(2)Isomeric SMILES: C1=CC=C(C=C1)CCS[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
(3)InChI: InChI=1S/C14H20O5S/c15-8-10-11(16)12(17)13(18)14(19-10)20-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14+/m1/s1
(4)InChIKey: ZNAMMSOYKPMPGC-HTOAHKCRSA-N