N-(2-sulfanylethyl)acetamide

• ChemBase ID: 146994
• Molecular Formular: C4H9NOS
• Molecular Mass: 119.18536
• Monoisotopic Mass: 119.04048491
• SMILES: CC(=O)NCCS
• Canonical SMILES: CC(=O)NCCS
• InChI: InChI=1S/C4H9NOS/c1-4(6)5-2-3-7/h7H,2-3H2,1H3,(H,5,6)
• InChIKey: AXFZADXWLMXITO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-sulfanylethyl)acetamide
• IUPAC Traditional name: 2-acetamidoethanethiol
• Synonyms: N-(2-Mercaptoethyl)acetamide; N-Acetylcysteamine; N-乙酰基半胱胺

Database IDs

• CAS Number: 1190-73-4
• MDL Number: MFCD00037831
• PubChem SID: 162241186; 24862192
• PubChem CID: 14484

CALCULATED PROPERTIES

• Acid pKa: 10.07144
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.4012633
• LogD (pH = 7.4): -0.40211022
• Log P: -0.40125233
• Molar Refractivity: 31.8375 cm^3
• Polarizability: 12.375097 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 6-7 °C(lit.)
• Boiling Point: 138-140 °C/7 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.121 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.511(lit.)

Safety Information

• RTECS: AC4620000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Linear Formula: CH3CONHCH2CH2SH

DETAILS

Sigma Aldrich - 363340

Packaging
1, 5 g in glass bottle
Application
Used in the synthesis of carbapenem derivatives1 and other natural products.2