1-butyl-4-(ethylsulfanyl)benzene

• ChemBase ID: 302496
• Molecular Formular: C12H18S
• Molecular Mass: 194.33632
• Monoisotopic Mass: 194.11292158
• SMILES: CCCCc1ccc(cc1)SCC
• Canonical SMILES: CCCCc1ccc(cc1)SCC
• InChI: InChI=1S/C12H18S/c1-3-5-6-11-7-9-12(10-8-11)13-4-2/h7-10H,3-6H2,1-2H3
• InChIKey: KJPCRLLXIOTRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-(ethylsulfanyl)benzene
• IUPAC Traditional name: 1-butyl-4-(ethylsulfanyl)benzene
• Synonyms: 4-(Ethylthio)-n-butylbenzene; 1-n-Butyl-4-(ethylthio)benzene; 1-正-丁基-4-(乙基硫基)苯

Database IDs

• CAS Number: 216393-65-6
• EC Number: 000-000-0
• MDL Number: MFCD01318116

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.70162
• LogD (pH = 7.4): 4.70162
• Log P: 4.70162
• Molar Refractivity: 62.4589 cm^3
• Polarizability: 24.406612 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5374

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%