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3-Thietanamine,2,2,4,4-tetramethyl- (80875-05-4)

Identification
Name:3-Thietanamine,2,2,4,4-tetramethyl-
Synonyms:3-Amino-2,2,4,4-tetramethylthietane;2,2,4,4-Tetramethyl-3-thietanamine;
CAS:80875-05-4
Molecular Formula: C7H15NS
Molecular Weight: 145.27
InChI: InChI=1/C7H15NS/c1-6(2)5(8)7(3,4)9-6/h5H,8H2,1-4H3
Molecular Structure: (C7H15NS) 3-Amino-2,2,4,4-tetramethylthietane;2,2,4,4-Tetramethyl-3-thietanamine;
Properties
Flash Point: 63 ºC
Boiling Point: 180 ºC
Density:0.938
Refractive index:1.483
Specification:

The IUPAC name of 3-Amino-2,2,4,4-tetramethylthietane is 2,2,4,4-tetramethylthietan-3-amine. With the CAS registry number 80875-05-4, it is also named as 3-Thietanamine,2,2,4,4-tetramethyl-. In addition, its molecular formula is C7H15NS and its molecular weight is 145.27.

The other characteristics of 3-Amino-2,2,4,4-tetramethylthietane can be summarized as: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 7; (7)ACD/KOC (pH 5.5): 5; (8)ACD/KOC (pH 7.4): 129; (9)H bond acceptors: 1; (10)H bond donors: 2; (11)Freely Rotating Bonds: 1; (12)Polar Surface Area: 51.32 Å2; (13)Index of Refraction: 1.483; (14)Molar Refractivity: 44.193 cm3; (15)Molar Volume: 154.856 cm3; (16)Polarizability: 17.519×10-24cm3; (17)Surface Tension: 33.168 dyne/cm; (18)Density: 0.938 g/cm3; (19)Flash Point: 62.532 °C; (20)Enthalpy of Vaporization: 41.606 kJ/mol; (21)Boiling Point: 179.784 °C at 760 mmHg; (22)Vapour Pressure: 0.925 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:S1C(C)(C)C(N)C1(C)C
(2)InChI:InChI=1/C7H15NS/c1-6(2)5(8)7(3,4)9-6/h5H,8H2,1-4H3
(3)InChIKey:SGBKWNVYBHTKLV-UHFFFAOYAL
(4)Std. InChI:InChI=1S/C7H15NS/c1-6(2)5(8)7(3,4)9-6/h5H,8H2,1-4H3
(5)Std. InChIKey:SGBKWNVYBHTKLV-UHFFFAOYSA-N

Flash Point: 63 ºC
Safety Data
 

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