methyl 2-(tert-butylsulfanyl)acetate

• ChemBase ID: 236755
• Molecular Formular: C7H14O2S
• Molecular Mass: 162.24986
• Monoisotopic Mass: 162.07145069
• SMILES: C(=O)(CSC(C)(C)C)OC
• Canonical SMILES: COC(=O)CSC(C)(C)C
• InChI: InChI=1S/C7H14O2S/c1-7(2,3)10-5-6(8)9-4/h5H2,1-4H3
• InChIKey: VBZFRTVFDDLFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(tert-butylsulfanyl)acetate
• IUPAC Traditional name: methyl 2-(tert-butylsulfanyl)acetate
• Synonyms: methyl 2-(tert-butylsulfanyl)acetate

Database IDs

• MDL Number: MFCD11173895
• PubChem SID: 164292665
• PubChem CID: 545212

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2787488
• LogD (pH = 7.4): 1.2787488
• Log P: 1.2787488
• Molar Refractivity: 43.8462 cm^3
• Polarizability: 17.460024 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.755

Product Information

• Purity: 95%