ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

• ChemBase ID: 37044
• Molecular Formular: C11H14O2S
• Molecular Mass: 210.29266
• Monoisotopic Mass: 210.07145069
• SMILES: s1c(cc2c1CCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C11H14O2S/c1-2-13-11(12)10-7-8-5-3-4-6-9(8)14-10/h7H,2-6H2,1H3
• InChIKey: BNSTWYGMSUJOFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• Synonyms: Ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

Database IDs

• MDL Number: MFCD06662278
• PubChem SID: 161000351
• PubChem CID: 12231497

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8311057
• LogD (pH = 7.4): 3.8311057
• Log P: 3.8311057
• Molar Refractivity: 57.1421 cm^3
• Polarizability: 21.753904 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false