Name: 4-Aminotetrahydro-2H-thiopyran 1,1-dioxide hydrochloride
SKU: 116529-31-8

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Basic Information

Molecular Structure:
CAS No.:	116529-31-8
Name:	4-Aminotetrahydro-2H-thiopyran 1,1-dioxide hydrochloride
Article Data:	8

Formula:	C₅H₁₁NO₂S^.HCl
Molecular Weight:	185.675
Synonyms:	2H-Thiopyran-4-amine,tetrahydro-, 1,1-dioxide, hydrochloride (9CI);(1,1-Dioxido-tetrahydro-2H-thiopyran-4-yl)aminehydrochloride;(1,1-Dioxotetrahydro-2H-thiopyran-4-yl)amine hydrochloride;Tetrahydro-2H-thiopyran-4-amine-1,1-dioxide hydrochloride;
Melting Point:	289 °C
Boiling Point:	339.7 °C at 760 mmHg
Flash Point:	159.3 °C
Solubility:	Soluble in water
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	68.54000
LogP:	2.10540

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Specification

The 4-Aminotetrahydro-2H-thiopyran 1,1-dioxide hydrochloride with cas registry number of 116529-31-8, whose systematic name is tetrahydro-2H-thiopyran-4-amine 1,1-dioxide hydrochloride (1:1). And it is also named 2H-thiopyran-4-amine, tetrahydro-, 1,1-dioxide, hydrochloride (1:1).

Physical properties about this chemical are: (1)ACD/LogP: -1.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.07; (4)ACD/LogD (pH 7.4): -2.4; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.76 Å²; (13)Enthalpy of Vaporization: 58.32 kJ/mol; (14)Vapour Pressure: 9.03E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:O=S1(=O)CCC(N)CC1.Cl;
(2)InChI:InChI=1/C5H11NO2S.ClH/c6-5-1-3-9(7,8)4-2-5;/h5H,1-4,6H2;1H;
(3)InChIKey:XUECUYGAJXDZKG-UHFFFAOYAO;
(4)Std. InChI:InChI=1S/C5H11NO2S.ClH/c6-5-1-3-9(7,8)4-2-5;/h5H,1-4,6H2;1H;
(5)Std. InChIKey:XUECUYGAJXDZKG-UHFFFAOYSA-N