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| CAS No.: | 5842-07-9 |
|---|---|
| Name: | 2-(DIISOPROPYLAMINO)-ETHANETHIOL |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C8H19NS |
| Molecular Weight: | 161.312 |
| Synonyms: | Ethanethiol,2-(diisopropylamino)- (6CI,7CI,8CI);2-(Diisopropylamino)ethanethiol;Diisopropylaminoethanethiol;b-Diisopropylaminoethanethiol; |
| Density: | 0.883 g/cm3 |
| Boiling Point: | 191.3 °C at 760 mmHg |
| Flash Point: | 69.5 °C |
| PSA: | 42.04000 |
| LogP: | 2.03500 |
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- Total:8 Page 1 of 1 1
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Specification
The CAS registry number of Ethanethiol,2-[bis(1-methylethyl)amino]- is 5842-07-9. This chemical is also named as 2-(N,N-Diisopropylamino)ethanethiol. In addition, its molecular formula is C8H19NS and molecular weight is 161.31. Its systematic name and IUPAC name are the same which is called 2-[di(propan-2-yl)amino]ethanethiol.
Physical properties about this chemical are: (1)ACD/LogP: 2.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.56; (4)ACD/LogD (pH 7.4): 0.15; (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): 2.43; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.466; (13)Molar Refractivity: 50.64 cm3; (14)Molar Volume: 182.6 cm3; (15)Surface Tension: 28.7 dyne/cm; (16)Density: 0.883 g/cm3; (17)Flash Point: 69.5 °C; (18)Enthalpy of Vaporization: 42.75 kJ/mol; (19)Boiling Point: 191.3 °C at 760 mmHg; (20)Vapour Pressure: 0.518 mmHg at 25°C.
Preparation: this chemical can be prepared by (2-chloro-ethyl)-diisopropyl-amine and hydrochloride. This reaction will need reagents thiourea, NaOH and solvent H2O. The reaction time is 5 hours. The yield is about 74 %.
![Ethanethiol,2-[bis(1-methylethyl)amino]- can be prepared by (2-chloro-ethyl)-diisopropyl-amine and hydrochloride](/UserFilesUpload/preparation of Ethanethiol,2-[bis(1-methylethyl)amino]-.png)
Uses of Ethanethiol,2-[bis(1-methylethyl)amino]-: it can be used to produce [2-(2-diisopropylamino-ethyldisulfanyl)-ethyl]-diisopropyl-amine. It will need reagents KI, NaOH and solvent H2O with reaction time of 2 hours. The yield is about 80 %.
![Ethanethiol,2-[bis(1-methylethyl)amino]- can be used to produce [2-(2-diisopropylamino-ethyldisulfanyl)-ethyl]-diisopropyl-amine](/UserFilesUpload/Uses of Ethanethiol,2-[bis(1-methylethyl)amino]-.png)
You can still convert the following datas into molecular structure:
(1)SMILES: SCCN(C(C)C)C(C)C
(2)InChI: InChI=1/C8H19NS/c1-7(2)9(5-6-10)8(3)4/h7-8,10H,5-6H2,1-4H3
(3)InChIKey: IFZVKYXDCOHPOT-UHFFFAOYAX
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 5mg/kg (5mg/kg) | National Technical Information Service. Vol. AD277-689, |