Name: 3-ALLYLRHODANINE
SKU: 1457-47-2

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Basic Information

Molecular Structure:
CAS No.:	1457-47-2
Name:	3-ALLYLRHODANINE
Article Data:	14

Formula:	C₆H₇NOS₂
Molecular Weight:	173.26
Synonyms:	4-Thiazolidinone,3-(2-propenyl)-2-thioxo- (9CI);Rhodanine, 3-allyl- (6CI,7CI,8CI);3-Allyl-4-oxo-2-thioxothiazolidine;3-Allylrhodanine;N-Allylrhodanine;NSC43395;
EINECS:	215-941-4
Density:	1.35g/cm³
Melting Point:	46-48 °C(lit.)
Boiling Point:	248.8 °C at 760 mmHg
Flash Point:	104.3 °C
Appearance:	yellow crystals
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	77.70000
LogP:	0.97060

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Specification

The 3-Allylrhodanine with the cas number 1457-47-2 is also called 4-Thiazolidinone,3-(2-propen-1-yl)-2-thioxo-. The IUPAC name is 3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one. Its EINECS registry number is 215-941-4. The molecular formula is C₆H₇NOS₂.

The properties of the chemical are: (1)ACD/LogP: 0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/LogD (pH 7.4): 0.69; (5)ACD/BCF (pH 5.5): 1.98; (6)ACD/BCF (pH 7.4): 1.98; (7)ACD/KOC (pH 5.5): 56.76; (8)ACD/KOC (pH 7.4): 56.76; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 77.7 Å²; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 46.67 cm³; (15)Molar Volume: 127.7 cm³; (16)Polarizability: 18.5×10^-24cm³; (17)Surface Tension: 63.3 dyne/cm; (18)Enthalpy of Vaporization: 48.6 kJ/mol; (19)Vapour Pressure: 0.0238 mmHg at 25°C.

Uses: This chemical can prepare 3-allyl-thiazolidin-4-one. This reaction needs reagent zinc dust, acetic acid at heating condition. The yield is 64%.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1SCC(=O)N1C\C=C
(2)InChI: InChI=1/C6H7NOS2/c1-2-3-7-5(8)4-10-6(7)9/h2H,1,3-4H2
(3)InChIKey: GYGUTBCTEJBRAN-UHFFFAOYAQ