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Piperidine-2-thione

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Name

Piperidine-2-thione

EINECS N/A
CAS No. 13070-01-4 Density 1.093 g/cm3
PSA 44.12000 LogP 1.41610
Solubility N/A Melting Point N/A
Formula C5H9NS Boiling Point 169.068 °C at 760 mmHg
Molecular Weight 115.199 Flash Point 56.051 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 13070-01-4 (Piperidine-2-thione) Hazard Symbols N/A
Synonyms

Thiopiperidone;d-Thiovalerolactam;d-Valerothiolactam;2-Piperidinethione;delta-Valerothiolactam;

Article Data 1

Piperidine-2-thione Specification

The IUPAC name of Piperidine-2-thione is piperidine-2-thione. With the CAS registry number 13070-01-4, it is also named as delta-Valerothiolactam. The product's classification code is Drug / Therapeutic Agent. In addition, its molecular formula is C5H9NS and its molecular weight is 115.20.

The other characteristics of Piperidine-2-thione can be summarized as: (1)ACD/LogP: -0.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.02; (4)ACD/LogD (pH 7.4): -0.02; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.33; (8)ACD/KOC (pH 7.4): 23.34; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 35.33 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 33.91 cm3; (15)Molar Volume: 105.4 cm3; (16)Polarizability: 13.44×10-24cm3; (17)Surface Tension: 46.6 dyne/cm; (18)Density: 1.09 g/cm3; (19)Flash Point: 56.1 °C; (20)Enthalpy of Vaporization: 40.55 kJ/mol; (21)Boiling Point: 169.1 °C at 760 mmHg; (22)Vapour Pressure: 1.57 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: S=C1NCCCC1
(2)InChI: InChI=1/C5H9NS/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)
(3)InChIKey: GCVHYGRJLCAOGI-UHFFFAOYAU
(4)Std. InchI: InChI=1S/C5H9NS/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)
(5)Std. InChIKey: GCVHYGRJLCAOGI-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 90mg/kg (90mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 93, Pg. 143, 1953.

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