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98278-52-5

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Basic Information
CAS No.: 98278-52-5
Name: 1-Amino-2-ethylbutane-1-thione
Molecular Structure:
Molecular Structure of 98278-52-5 (1-Amino-2-ethylbutane-1-thione)
Formula: C6H13NS
Molecular Weight: 131.242
Synonyms: Butyramide,2-ethylthio- (6CI);
Density: 0.96g/cm3
Boiling Point: 191.3 °C at 760 mmHg
Flash Point: 69.5 °C
PSA: 62.65000
LogP: 2.42940
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Specification

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.