2-(ethylsulfanyl)ethan-1-amine hydrochloride

• ChemBase ID: 149369
• Molecular Formular: C4H12ClNS
• Molecular Mass: 141.66278
• Monoisotopic Mass: 141.03789807
• SMILES: CCSCCN.Cl
• Canonical SMILES: NCCSCC.Cl
• InChI: InChI=1S/C4H11NS.ClH/c1-2-6-4-3-5;/h2-5H2,1H3;1H
• InChIKey: AZQOTRRSHMSXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(ethylsulfanyl)ethanamine hydrochloride
• Synonyms: 2-(Ethylthio)ethylamine hydrochloride; 2-(乙硫基)乙胺 盐酸盐

Database IDs

• CAS Number: 54303-30-9
• EC Number: 259-081-8
• MDL Number: MFCD00012903
• PubChem SID: 24847416; 162243536
• PubChem CID: 3016870

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.5855443
• LogD (pH = 7.4): -1.8212451
• Log P: 0.41994026
• Molar Refractivity: 31.8425 cm^3
• Polarizability: 12.694568 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-146 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C2H5SCH2CH2NH2 · HCl

DETAILS

Sigma Aldrich - 120421

Packaging
1, 5 g in glass bottle