3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene

C15H11Cl3OS — CID 79404243

IUPAC3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
SMILESClc1cc(Cl)c(OCC2CSc3ccccc32)c(Cl)c1
InChIInChI=1S/C15H11Cl3OS/c16-10-5-12(17)15(13(18)6-10)19-7-9-8-20-14-4-2-1-3-11(9)14/h1-6,9H,7-8H2
InChIKeyIGVOBNUAEVCHRJ-UHFFFAOYSA-N
MW345.68 g/mol
LogP5.92
Rot. Bonds3

About 3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene

3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79404243) has the molecular formula C15H11Cl3OS and a molecular weight of 345.68 g/mol. Its IUPAC name is 3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
PubChem CID79404243
Molecular FormulaC15H11Cl3OS
Molecular Weight345.68 g/mol
Exact Mass343.96
IUPAC Name3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
SMILESClc1cc(Cl)c(OCC2CSc3ccccc32)c(Cl)c1
InChIInChI=1S/C15H11Cl3OS/c16-10-5-12(17)15(13(18)6-10)19-7-9-8-20-14-4-2-1-3-11(9)14/h1-6,9H,7-8H2
InChIKeyIGVOBNUAEVCHRJ-UHFFFAOYSA-N
XLogP5.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.68
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene (CID 79404243) is 3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene is Clc1cc(Cl)c(OCC2CSc3ccccc32)c(Cl)c1.
What is the InChIKey of 3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is IGVOBNUAEVCHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3OS/c16-10-5-12(17)15(13(18)6-10)19-7-9-8-20-14-4-2-1-3-11(9)14/h1-6,9H,7-8H2.
What are the key properties of 3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene?
3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 345.68 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79404243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).