2-(ethylsulfanyl)acetic acid

• ChemBase ID: 33574
• Molecular Formular: C4H8O2S
• Molecular Mass: 120.17012
• Monoisotopic Mass: 120.0245005
• SMILES: C(=O)(O)CSCC
• Canonical SMILES: CCSCC(=O)O
• InChI: InChI=1S/C4H8O2S/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)
• InChIKey: VJIKFWJCVWFZIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)acetic acid
• IUPAC Traditional name: acetic acid, (ethylthio)-
• Synonyms: (Ethylthio)acetic acid; S-Ethylthioglycolic acid; (Ethylthio)acetic acid; (乙基硫代)乙酸

Database IDs

• CAS Number: 627-04-3
• EC Number: 210-979-8
• MDL Number: MFCD00021769
• Beilstein Number: 1743038
• PubChem SID: 160996881
• PubChem CID: 69387

CALCULATED PROPERTIES

• Acid pKa: 4.506657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.39082423
• LogD (pH = 7.4): -2.1603315
• Log P: 0.6432589
• Molar Refractivity: 29.9217 cm^3
• Polarizability: 11.716758 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117-118°C/11mm
• Refractive Index: 1.4860

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 23-26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%