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Name |
Butanethioamide,2-ethyl- |
EINECS | N/A |
CAS No. | 98278-52-5 | Density | 0.96g/cm3 |
PSA | 62.65000 | LogP | 2.42940 |
Solubility | N/A | Melting Point |
N/A |
Formula | C6H13NS | Boiling Point | 191.3 °C at 760 mmHg |
Molecular Weight | 131.242 | Flash Point | 69.5 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Butyramide,2-ethylthio- (6CI); |
The Butanethioamide,2-ethyl-, with CAS registry number 98278-52-5, has the systematic name of 2-ethylbutanethioamide. Besides this, it is also called 1-Amino-2-ethylbutane-1-thione. Its molecular weight is 131.2391. And the chemical formula of this chemical is C6H13NS.
Physical properties of Butanethioamide,2-ethyl-: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 1.68; (5)ACD/BCF (pH 5.5): 11.16; (6)ACD/BCF (pH 7.4): 11.17; (7)ACD/KOC (pH 5.5): 195.73; (8)ACD/KOC (pH 7.4): 195.75; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.33 Å2; (13)Index of Refraction: 1.506; (14)Molar Refractivity: 40.62 cm3; (15)Molar Volume: 136.6 cm3; (16)Polarizability: 16.1×10-24cm3; (17)Surface Tension: 40.1 dyne/cm; (18)Density: 0.96 g/cm3; (19)Flash Point: 69.5 °C; (20)Enthalpy of Vaporization: 42.75 kJ/mol; (21)Boiling Point: 191.3 °C at 760 mmHg; (22)Vapour Pressure: 0.518 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C(N)C(CC)CC
(2)InChI: InChI=1/C6H13NS/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H2,7,8)
(3)InChIKey: ZQPXMBHQIBIRCF-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C6H13NS/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H2,7,8)
(5)Std. InChIKey: ZQPXMBHQIBIRCF-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LDLo | intraperitoneal | 100mg/kg (100mg/kg) | BEHAVIORAL: SLEEP | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 30, Pg. 180, 1941. |