ethyl 2-(phenylsulfanyl)acetate

• ChemBase ID: 82906
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: S(c1ccccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CSc1ccccc1
• InChI: InChI=1S/C10H12O2S/c1-2-12-10(11)8-13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: SEDRTXNDGKRHBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(phenylsulfanyl)acetate
• IUPAC Traditional name: ethyl 2-(phenylsulfanyl)acetate
• Synonyms: (Phenylthio)acetic acid ethyl ester; Ethyl (phenylthio)acetate; Ethyl 2-(phenylthio)acetate; 苯硫基乙酸乙酯

Database IDs

• CAS Number: 7605-25-6
• MDL Number: MFCD00145107
• PubChem SID: 162070025
• PubChem CID: 97312

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2708144
• LogD (pH = 7.4): 2.2708144
• Log P: 2.2708144
• Molar Refractivity: 54.5668 cm^3
• Polarizability: 21.50172 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 143-145°C/14mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%