ethyl 2-(thian-4-yl)acetate

• ChemBase ID: 247735
• Molecular Formular: C9H16O2S
• Molecular Mass: 188.28714
• Monoisotopic Mass: 188.08710075
• SMILES: C(=O)(CC1CCSCC1)OCC
• Canonical SMILES: CCOC(=O)CC1CCSCC1
• InChI: InChI=1S/C9H16O2S/c1-2-11-9(10)7-8-3-5-12-6-4-8/h8H,2-7H2,1H3
• InChIKey: WGKQUBVOAJZQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(thian-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(thian-4-yl)acetate
• Synonyms: ethyl 2-(thian-4-yl)acetate

Database IDs

• MDL Number: MFCD19688077
• PubChem SID: 164303645
• PubChem CID: 11148165

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7804377
• LogD (pH = 7.4): 1.7804377
• Log P: 1.7804377
• Molar Refractivity: 51.4648 cm^3
• Polarizability: 20.407543 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.012

Product Information

• Purity: 95%