2-[[2-(1-benzothiophen-2-yl)phenoxy]methyl]oxirane

C17H14O2S — CID 21182758

IUPAC2-[[2-(1-benzothiophen-2-yl)phenoxy]methyl]oxirane
SMILESc1ccc(-c2cc3ccccc3s2)c(OCC2CO2)c1
InChIInChI=1S/C17H14O2S/c1-4-8-16-12(5-1)9-17(20-16)14-6-2-3-7-15(14)19-11-13-10-18-13/h1-9,13H,10-11H2
InChIKeyZRQFIWKWJYCGGW-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.35
Rot. Bonds4

About 2-[[2-(1-benzothiophen-2-yl)phenoxy]methyl]oxirane

2-[[2-(1-benzothiophen-2-yl)phenoxy]methyl]oxirane (PubChem CID 21182758) has the molecular formula C17H14O2S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[[2-(1-benzothiophen-2-yl)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-(1-benzothiophen-2-yl)phenoxy]methyl]oxirane
PubChem CID21182758
Molecular FormulaC17H14O2S
Molecular Weight282.36 g/mol
Exact Mass282.07
IUPAC Name2-[[2-(1-benzothiophen-2-yl)phenoxy]methyl]oxirane
SMILESc1ccc(-c2cc3ccccc3s2)c(OCC2CO2)c1
InChIInChI=1S/C17H14O2S/c1-4-8-16-12(5-1)9-17(20-16)14-6-2-3-7-15(14)19-11-13-10-18-13/h1-9,13H,10-11H2
InChIKeyZRQFIWKWJYCGGW-UHFFFAOYSA-N
XLogP4.35
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-benzothiophen-2-yl)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2-(1-benzothiophen-2-yl)phenoxy]methyl]oxirane (CID 21182758) is 2-[[2-(1-benzothiophen-2-yl)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-(1-benzothiophen-2-yl)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-(1-benzothiophen-2-yl)phenoxy]methyl]oxirane is c1ccc(-c2cc3ccccc3s2)c(OCC2CO2)c1.
What is the InChIKey of 2-[[2-(1-benzothiophen-2-yl)phenoxy]methyl]oxirane?
The InChIKey is ZRQFIWKWJYCGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2S/c1-4-8-16-12(5-1)9-17(20-16)14-6-2-3-7-15(14)19-11-13-10-18-13/h1-9,13H,10-11H2.
What are the key properties of 2-[[2-(1-benzothiophen-2-yl)phenoxy]methyl]oxirane?
2-[[2-(1-benzothiophen-2-yl)phenoxy]methyl]oxirane has a molecular weight of 282.36 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-benzothiophen-2-yl)phenoxy]methyl]oxirane is sourced from PubChem (CID 21182758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).