CAS No.13070-01-4,Piperidine-2-thione Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13070-01-4
Name:	Piperidine-2-thione
Article Data:	1

Formula:	C₅H₉NS
Molecular Weight:	115.199
Synonyms:	Thiopiperidone;d-Thiovalerolactam;d-Valerothiolactam;2-Piperidinethione;delta-Valerothiolactam;
Density:	1.093 g/cm³
Boiling Point:	169.068 °C at 760 mmHg
Flash Point:	56.051 °C
PSA:	44.12000
LogP:	1.41610

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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.