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

• ChemBase ID: 278789
• Molecular Formular: C9H17NO2S
• Molecular Mass: 203.30178
• Monoisotopic Mass: 203.09799979
• SMILES: C1(C(CCC(=S)N)(C)C)OCCO1
• Canonical SMILES: NC(=S)CCC(C1OCCO1)(C)C
• InChI: InChI=1S/C9H17NO2S/c1-9(2,4-3-7(10)13)8-11-5-6-12-8/h8H,3-6H2,1-2H3,(H2,10,13)
• InChIKey: OGZRKMRNHCCLTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233514
• PubChem SID: 164334699
• PubChem CID: 54594990

CALCULATED PROPERTIES

• Acid pKa: 13.015015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5060376
• LogD (pH = 7.4): 1.5060385
• Log P: 1.5060536
• Molar Refractivity: 55.6474 cm^3
• Polarizability: 22.528868 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.8

Product Information

• Purity: 95%