methyl 2-{[4-(propan-2-yl)phenyl]sulfanyl}acetate

• ChemBase ID: 258730
• Molecular Formular: C12H16O2S
• Molecular Mass: 224.31924
• Monoisotopic Mass: 224.08710075
• SMILES: C(=O)(CSc1ccc(cc1)C(C)C)OC
• Canonical SMILES: COC(=O)CSc1ccc(cc1)C(C)C
• InChI: InChI=1S/C12H16O2S/c1-9(2)10-4-6-11(7-5-10)15-8-12(13)14-3/h4-7,9H,8H2,1-3H3
• InChIKey: OBVQTSRRLQMUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[4-(propan-2-yl)phenyl]sulfanyl}acetate
• IUPAC Traditional name: methyl 2-[(4-isopropylphenyl)sulfanyl]acetate
• Synonyms: methyl 2-{[4-(propan-2-yl)phenyl]sulfanyl}acetate

Database IDs

• MDL Number: MFCD11184358
• PubChem SID: 164314640
• PubChem CID: 28888401

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1590157
• LogD (pH = 7.4): 3.1590157
• Log P: 3.1590157
• Molar Refractivity: 64.009 cm^3
• Polarizability: 25.1062 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.687

Product Information

• Purity: 95%