methyl 2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate

• ChemBase ID: 281445
• Molecular Formular: C12H20O3S2
• Molecular Mass: 276.4154
• Monoisotopic Mass: 276.0853865
• SMILES: C1(C(C2(SCCS2)CC)OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)C1CCCOC1C1(CC)SCCS1
• InChI: InChI=1S/C12H20O3S2/c1-3-12(16-7-8-17-12)10-9(11(13)14-2)5-4-6-15-10/h9-10H,3-8H2,1-2H3
• InChIKey: GPVRFTKNDKAJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate
• Synonyms: methyl 2-(2-ethyl-1,3-dithiolan-2-yl)tetrahydro-2H-pyran-3-carboxylate

Database IDs

• MDL Number: MFCD12913244
• PubChem SID: 180666976
• PubChem CID: 45792598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5605881
• LogD (pH = 7.4): 2.5605881
• Log P: 2.5605881
• Molar Refractivity: 72.4859 cm^3
• Polarizability: 28.987623 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.291

Product Information

• Purity: 95%