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

• ChemBase ID: 278794
• Molecular Formular: C10H19NO2S
• Molecular Mass: 217.32836
• Monoisotopic Mass: 217.11364985
• SMILES: C1(C(CCC(=S)N)(CC)C)OCCO1
• Canonical SMILES: CCC(C1OCCO1)(CCC(=S)N)C
• InChI: InChI=1S/C10H19NO2S/c1-3-10(2,5-4-8(11)14)9-12-6-7-13-9/h9H,3-7H2,1-2H3,(H2,11,14)
• InChIKey: SCQVBXJRKFWHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233518
• PubChem SID: 164334704
• PubChem CID: 54594994

CALCULATED PROPERTIES

• Acid pKa: 13.014874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9506062
• LogD (pH = 7.4): 1.9506072
• Log P: 1.9506223
• Molar Refractivity: 60.2484 cm^3
• Polarizability: 24.370087 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.329

Product Information

• Purity: 95%