1-[(2,2-diethoxyethyl)sulfanyl]-4-methylbenzene

• ChemBase ID: 295220
• Molecular Formular: C13H20O2S
• Molecular Mass: 240.3617
• Monoisotopic Mass: 240.11840088
• SMILES: CCOC(CSc1ccc(cc1)C)OCC
• Canonical SMILES: CCOC(CSc1ccc(cc1)C)OCC
• InChI: InChI=1S/C13H20O2S/c1-4-14-13(15-5-2)10-16-12-8-6-11(3)7-9-12/h6-9,13H,4-5,10H2,1-3H3
• InChIKey: CZOGWUVOCUTQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2-diethoxyethyl)sulfanyl]-4-methylbenzene
• IUPAC Traditional name: 1-[(2,2-diethoxyethyl)sulfanyl]-4-methylbenzene
• Synonyms: p-(Tolylthio)acetaldehyde diethyl acetal; 4-(Methylphenylthio)acetaldehyde diethyl acetal; 4-(甲基苯基硫代)乙醛缩二乙醇

Database IDs

• CAS Number: 51830-50-3
• EC Number: 000-000-0
• MDL Number: MFCD00051603
• Beilstein Number: 1964544
• PubChem SID: 180680751
• PubChem CID: 7015317

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5720403
• LogD (pH = 7.4): 3.5720403
• Log P: 3.5720403
• Molar Refractivity: 70.4935 cm^3
• Polarizability: 27.571873 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-108°C/0.25m
• Refractive Index: 1.5200

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%