3-(1-phenylethoxymethyl)-2,3-dihydro-1-benzothiophene

C17H18OS — CID 79403919

IUPAC3-(1-phenylethoxymethyl)-2,3-dihydro-1-benzothiophene
SMILESCC(OCC1CSc2ccccc21)c1ccccc1
InChIInChI=1S/C17H18OS/c1-13(14-7-3-2-4-8-14)18-11-15-12-19-17-10-6-5-9-16(15)17/h2-10,13,15H,11-12H2,1H3
InChIKeyVWBFRCODMIYEEH-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.65
Rot. Bonds4

About 3-(1-phenylethoxymethyl)-2,3-dihydro-1-benzothiophene

3-(1-phenylethoxymethyl)-2,3-dihydro-1-benzothiophene (PubChem CID 79403919) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-(1-phenylethoxymethyl)-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-(1-phenylethoxymethyl)-2,3-dihydro-1-benzothiophene
PubChem CID79403919
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name3-(1-phenylethoxymethyl)-2,3-dihydro-1-benzothiophene
SMILESCC(OCC1CSc2ccccc21)c1ccccc1
InChIInChI=1S/C17H18OS/c1-13(14-7-3-2-4-8-14)18-11-15-12-19-17-10-6-5-9-16(15)17/h2-10,13,15H,11-12H2,1H3
InChIKeyVWBFRCODMIYEEH-UHFFFAOYSA-N
XLogP4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylethoxymethyl)-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-(1-phenylethoxymethyl)-2,3-dihydro-1-benzothiophene (CID 79403919) is 3-(1-phenylethoxymethyl)-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-(1-phenylethoxymethyl)-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-(1-phenylethoxymethyl)-2,3-dihydro-1-benzothiophene is CC(OCC1CSc2ccccc21)c1ccccc1.
What is the InChIKey of 3-(1-phenylethoxymethyl)-2,3-dihydro-1-benzothiophene?
The InChIKey is VWBFRCODMIYEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS/c1-13(14-7-3-2-4-8-14)18-11-15-12-19-17-10-6-5-9-16(15)17/h2-10,13,15H,11-12H2,1H3.
What are the key properties of 3-(1-phenylethoxymethyl)-2,3-dihydro-1-benzothiophene?
3-(1-phenylethoxymethyl)-2,3-dihydro-1-benzothiophene has a molecular weight of 270.40 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylethoxymethyl)-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79403919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).