3-(1-ethoxyethyl)-2-phenyl-1-benzothiophene

C18H18OS — CID 154716588

IUPAC3-(1-ethoxyethyl)-2-phenyl-1-benzothiophene
SMILESCCOC(C)c1c(-c2ccccc2)sc2ccccc12
InChIInChI=1S/C18H18OS/c1-3-19-13(2)17-15-11-7-8-12-16(15)20-18(17)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3
InChIKeyUPIFTCJEKXIKMM-UHFFFAOYSA-N
MW282.41 g/mol
LogP5.67
Rot. Bonds4

About 3-(1-ethoxyethyl)-2-phenyl-1-benzothiophene

3-(1-ethoxyethyl)-2-phenyl-1-benzothiophene (PubChem CID 154716588) has the molecular formula C18H18OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-(1-ethoxyethyl)-2-phenyl-1-benzothiophene.

Molecular Properties

Compound Name3-(1-ethoxyethyl)-2-phenyl-1-benzothiophene
PubChem CID154716588
Molecular FormulaC18H18OS
Molecular Weight282.41 g/mol
Exact Mass282.11
IUPAC Name3-(1-ethoxyethyl)-2-phenyl-1-benzothiophene
SMILESCCOC(C)c1c(-c2ccccc2)sc2ccccc12
InChIInChI=1S/C18H18OS/c1-3-19-13(2)17-15-11-7-8-12-16(15)20-18(17)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3
InChIKeyUPIFTCJEKXIKMM-UHFFFAOYSA-N
XLogP5.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.41
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxyethyl)-2-phenyl-1-benzothiophene?
The IUPAC name of 3-(1-ethoxyethyl)-2-phenyl-1-benzothiophene (CID 154716588) is 3-(1-ethoxyethyl)-2-phenyl-1-benzothiophene.
What is the SMILES notation for 3-(1-ethoxyethyl)-2-phenyl-1-benzothiophene?
The canonical SMILES for 3-(1-ethoxyethyl)-2-phenyl-1-benzothiophene is CCOC(C)c1c(-c2ccccc2)sc2ccccc12.
What is the InChIKey of 3-(1-ethoxyethyl)-2-phenyl-1-benzothiophene?
The InChIKey is UPIFTCJEKXIKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS/c1-3-19-13(2)17-15-11-7-8-12-16(15)20-18(17)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3.
What are the key properties of 3-(1-ethoxyethyl)-2-phenyl-1-benzothiophene?
3-(1-ethoxyethyl)-2-phenyl-1-benzothiophene has a molecular weight of 282.41 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxyethyl)-2-phenyl-1-benzothiophene is sourced from PubChem (CID 154716588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).