The Thiomorpholine-3-carboxylic acid ethyl ester hydrochloride, with the CAS registry number 159381-07-4, has the systematic name and IUPAC name of ethyl thiomorpholine-3-carboxylate hydrochloride. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7H13NO2S.HCl.
The characteristics of Thiomorpholine-3-carboxylic acid ethyl ester hydrochloride are as followings: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 2; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 42; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 63.63 Å2 ; (12)Flash Point: 133.7 °C; (13)Enthalpy of Vaporization: 54.81 kJ/mol; (14)Boiling Point: 297.5 °C at 760 mmHg; (15)Vapour Pressure: 0.00101 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cl.O=C(OCC)C1CSCCN1
(2)InChI: InChI=1/C7H13NO2S.ClH/c1-2-10-7(9)6-5-11-4-3-8-6;/h6,8H,2-5H2,1H3;1H
(3)InChIKey: QQRCEZBURAQLBQ-UHFFFAOYAN
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