1-(benzylsulfanyl)ethan-1-imine hydrochloride

• ChemBase ID: 141963
• Molecular Formular: C9H12ClNS
• Molecular Mass: 201.71628
• Monoisotopic Mass: 201.03789807
• SMILES: CC(=N)SCc1ccccc1.Cl
• Canonical SMILES: CC(=N)SCc1ccccc1.Cl
• InChI: InChI=1S/C9H11NS.ClH/c1-8(10)11-7-9-5-3-2-4-6-9;/h2-6,10H,7H2,1H3;1H
• InChIKey: OVQWHRFBVPDPCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzylsulfanyl)ethan-1-imine hydrochloride
• IUPAC Traditional name: 1-(benzylsulfanyl)ethanimine hydrochloride
• Synonyms: Ethanimidothioic Acid Phenylmethyl Ester Hydrochloride; Benzyl Ethanimidothioate Hydrochloride; S-Benzylthioacetimidate, Hydrochloride; Thiobenzylacetimidate hydrochloride; Benzyl thioacetimidate hydrochloride; 硫代苄基乙酰亚氨酸酯 盐酸盐; 硫代乙酰亚氨酸苯甲酯 盐酸盐

Database IDs

• CAS Number: 32894-07-8
• MDL Number: MFCD05865210
• PubChem SID: 24882830; 162236195
• PubChem CID: 12626231

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.0638936
• LogD (pH = 7.4): 1.6810559
• Log P: 2.3105345
• Molar Refractivity: 60.8423 cm^3
• Polarizability: 19.688837 Å^3
• Polar Surface Area: 23.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; Methanol
• Apperance: Yellowish Crystalline Solid
• Melting Point: 157-161 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C9H11NS · HCl

DETAILS

Sigma Aldrich - 637114

Packaging
5 g in glass bottle