1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-4-fluorophenyl]ethanone

C17H15FO2S — CID 79227538

IUPAC1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-4-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(F)cc1OCC1Cc2ccccc2S1
InChIInChI=1S/C17H15FO2S/c1-11(19)15-7-6-13(18)9-16(15)20-10-14-8-12-4-2-3-5-17(12)21-14/h2-7,9,14H,8,10H2,1H3
InChIKeyHWJWAALUMLYACF-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.12
Rot. Bonds4

About 1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-4-fluorophenyl]ethanone

1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-4-fluorophenyl]ethanone (PubChem CID 79227538) has the molecular formula C17H15FO2S and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-4-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-4-fluorophenyl]ethanone
PubChem CID79227538
Molecular FormulaC17H15FO2S
Molecular Weight302.37 g/mol
Exact Mass302.08
IUPAC Name1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-4-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(F)cc1OCC1Cc2ccccc2S1
InChIInChI=1S/C17H15FO2S/c1-11(19)15-7-6-13(18)9-16(15)20-10-14-8-12-4-2-3-5-17(12)21-14/h2-7,9,14H,8,10H2,1H3
InChIKeyHWJWAALUMLYACF-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-4-fluorophenyl]ethanone?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-4-fluorophenyl]ethanone (CID 79227538) is 1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-4-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-4-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-4-fluorophenyl]ethanone is CC(=O)c1ccc(F)cc1OCC1Cc2ccccc2S1.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-4-fluorophenyl]ethanone?
The InChIKey is HWJWAALUMLYACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO2S/c1-11(19)15-7-6-13(18)9-16(15)20-10-14-8-12-4-2-3-5-17(12)21-14/h2-7,9,14H,8,10H2,1H3.
What are the key properties of 1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-4-fluorophenyl]ethanone?
1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-4-fluorophenyl]ethanone has a molecular weight of 302.37 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-4-fluorophenyl]ethanone is sourced from PubChem (CID 79227538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).