Product Name

  • Name

    2-(DIISOPROPYLAMINO)-ETHANETHIOL

  • EINECS
  • CAS No. 5842-07-9
  • Article Data16
  • CAS DataBase
  • Density 0.883 g/cm3
  • Solubility
  • Melting Point
  • Formula C8H19NS
  • Boiling Point 191.3 °C at 760 mmHg
  • Molecular Weight 161.312
  • Flash Point 69.5 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 5842-07-9 (2-(DIISOPROPYLAMINO)-ETHANETHIOL)
  • Hazard Symbols
  • Synonyms Ethanethiol,2-(diisopropylamino)- (6CI,7CI,8CI);2-(Diisopropylamino)ethanethiol;Diisopropylaminoethanethiol;b-Diisopropylaminoethanethiol;
  • PSA 42.04000
  • LogP 2.03500

Ethanethiol,2-[bis(1-methylethyl)amino]- 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

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

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,

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