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Name |
Epigoitrin |
EINECS | 236-145-3 |
CAS No. | 1072-93-1 | Density | 1.198 g/cm3 |
PSA | 53.35000 | LogP | 0.77450 |
Solubility | N/A | Melting Point |
50oC |
Formula | C5H7NOS | Boiling Point | 150.599 °C at 760 mmHg |
Molecular Weight | 129.18 | Flash Point | 44.881 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 24/25 | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-Oxazolidinethione,5-ethenyl-, (R)-;2-Oxazolidinethione, 5-vinyl-, (R)- (8CI);(+)-5-Vinyl-2-oxazolidinethione;(R)-5-Vinyloxazolidine-2-thione;(R)-Goitrin;Ba 51-090278;epi-Goitrin;Epigoitrin; |
Article Data | 10 |
The IUPAC name of (R)-5-Vinyl-2-oxazolidinethione is (5R)-5-ethenyl-1,3-oxazolidine-2-thione. With the CAS registry number 1072-93-1, it is also named as Epigoitrin. The product's classification code is Reproductive Effect. In addition, its molecular formula is C5H7NOS and molecular weight is 129.18.
The other characteristics of (R)-5-Vinyl-2-oxazolidinethione can be summarized as: (1)ACD/LogP: 0.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.38; (4)ACD/LogD (pH 7.4): 0.38; (5)ACD/BCF (pH 5.5): 1.15; (6)ACD/BCF (pH 7.4): 1.15; (7)ACD/KOC (pH 5.5): 38.36; (8)ACD/KOC (pH 7.4): 38.36; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.56 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 35.39 cm3; (15)Molar Volume: 107.8 cm3; (16)Polarizability: 14.03×10-24cm3; (17)Surface Tension: 47.3 dyne/cm; (18)Density: 1.19 g/cm3; (19)Flash Point: 44.9 °C; (20)Enthalpy of Vaporization: 38.75 kJ/mol; (21)Boiling Point: 150.6 °C at 760 mmHg; (22)Vapour Pressure: 3.81 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: S=C1O[C@H](\C=C)CN1
(2)InChI: InChI=1/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/s1
(3)InChIKey: UZQVYLOFLQICCT-SCSAIBSYBJ
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | unreported | 1260mg/kg (1260mg/kg) | Journal of Agricultural and Food Chemistry. Vol. 17, Pg. 483, 1969. |