4-(1,3-dioxolan-2-yl)-4-ethylhexanethioamide

• ChemBase ID: 278791
• Molecular Formular: C11H21NO2S
• Molecular Mass: 231.35494
• Monoisotopic Mass: 231.12929992
• SMILES: C1(C(CCC(=S)N)(CC)CC)OCCO1
• Canonical SMILES: CCC(C1OCCO1)(CCC(=S)N)CC
• InChI: InChI=1S/C11H21NO2S/c1-3-11(4-2,6-5-9(12)15)10-13-7-8-14-10/h10H,3-8H2,1-2H3,(H2,12,15)
• InChIKey: QFXOSRNLVPVKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dioxolan-2-yl)-4-ethylhexanethioamide
• IUPAC Traditional name: 4-(1,3-dioxolan-2-yl)-4-ethylhexanethioamide
• Synonyms: 4-(1,3-dioxolan-2-yl)-4-ethylhexanethioamide

Database IDs

• MDL Number: MFCD20233516
• PubChem SID: 164334701
• PubChem CID: 54594992

CALCULATED PROPERTIES

• Acid pKa: 13.014734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.395175
• LogD (pH = 7.4): 2.395176
• Log P: 2.395191
• Molar Refractivity: 64.8494 cm^3
• Polarizability: 26.212046 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.858

Product Information

• Purity: 95%