2-(diethylamino)ethane-1-thiol hydrochloride

• ChemBase ID: 123279
• Molecular Formular: C6H16ClNS
• Molecular Mass: 169.71594
• Monoisotopic Mass: 169.0691982
• SMILES: N(CCS)(CC)CC.Cl
• Canonical SMILES: SCCN(CC)CC.Cl
• InChI: InChI=1S/C6H15NS.ClH/c1-3-7(4-2)5-6-8;/h8H,3-6H2,1-2H3;1H
• InChIKey: QAXLTZBBDSDRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)ethane-1-thiol hydrochloride
• IUPAC Traditional name: ethanethiol, 2-(diethylamino)- hydrochloride
• Synonyms: 2-(diethylamino)ethanethiol hydrochloride; 2-Diethylaminoethyl mercaptan hydrochloride; 2-Diethylaminoethanethiol hydrochloride; (2-Mercaptoethyl)diethylamine; 2-(Diethylamino)ethanethiol; 2-(Diethylamino)ethyl mercaptan; 2-(N,N-Diethylamino)ethanethiol; Diethyl(2-mercaptoethyl)amine; Diethylcysteamine; N,N-Diethylcysteamine; NSC 49193; 2-(Diethylamino)ethanethiol; 2-二乙基氨基乙基硫醇 盐酸盐; 2-二乙氨基乙硫醇 盐酸盐

Database IDs

• CAS Number: 1942-52-5
• EC Number: 217-731-8
• MDL Number: MFCD00012634
• Beilstein Number: 3548721
• PubChem SID: 162217632; 24894110
• PubChem CID: 16031

CALCULATED PROPERTIES

• Acid pKa: 10.308166
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.062773
• LogD (pH = 7.4): -0.74087995
• Log P: 0.9632576
• Molar Refractivity: 41.9602 cm^3
• Polarizability: 16.381025 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-175 °C; 170-175 °C(lit.)

Safety Information

• RTECS: KJ0700000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (RT); 95%
• Grade: technical
• Salt Data: HCl
• Linear Formula: (C2H5)2NCH2CH2SH · HCl

DETAILS

Sigma Aldrich - D86604

Packaging
25, 100 g in glass bottle