1-[(2-phenoxyethyl)sulfanyl]ethan-1-one

• ChemBase ID: 149575
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: CC(=O)SCCOc1ccccc1
• Canonical SMILES: CC(=O)SCCOc1ccccc1
• InChI: InChI=1S/C10H12O2S/c1-9(11)13-8-7-12-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
• InChIKey: MDZLAKVKAKOCPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-phenoxyethyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(2-phenoxyethyl)sulfanyl]ethanone
• Synonyms: Thioacetic acid, (S)-(2-phenoxy-ethyl ester); S-(2-Phenoxyethyl)thioacetate; S-?(2-?Phenoxyethyl)?thioacetate; 硫代乙酸(S)-(2-苯氧基乙酯); S-(2-苯氧基乙基)硫代乙酸

Database IDs

• CAS Number: 60359-72-0
• MDL Number: MFCD03094014
• PubChem SID: 24878818; 162243738
• PubChem CID: 4349544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.061542
• LogD (pH = 7.4): 2.061542
• Log P: 2.061542
• Molar Refractivity: 54.4639 cm^3
• Polarizability: 21.544296 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51 °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: 97%; 98%
• Empirical Formula (Hill Notation): C10H12O2S

DETAILS

Sigma Aldrich - 545252

Packaging
1 g in glass bottle