3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene

C17H11ClS2 — CID 63433274

IUPAC3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
SMILESClC(c1csc2ccccc12)c1csc2ccccc12
InChIInChI=1S/C17H11ClS2/c18-17(13-9-19-15-7-3-1-5-11(13)15)14-10-20-16-8-4-2-6-12(14)16/h1-10,17H
InChIKeyUXZCJPHYZDQDJZ-UHFFFAOYSA-N
MW314.86 g/mol
LogP6.44
Rot. Bonds2

About 3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene

3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene (PubChem CID 63433274) has the molecular formula C17H11ClS2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
PubChem CID63433274
Molecular FormulaC17H11ClS2
Molecular Weight314.86 g/mol
Exact Mass314.00
IUPAC Name3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
SMILESClC(c1csc2ccccc12)c1csc2ccccc12
InChIInChI=1S/C17H11ClS2/c18-17(13-9-19-15-7-3-1-5-11(13)15)14-10-20-16-8-4-2-6-12(14)16/h1-10,17H
InChIKeyUXZCJPHYZDQDJZ-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.86
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene?
The IUPAC name of 3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene (CID 63433274) is 3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene.
What is the SMILES notation for 3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene?
The canonical SMILES for 3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene is ClC(c1csc2ccccc12)c1csc2ccccc12.
What is the InChIKey of 3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene?
The InChIKey is UXZCJPHYZDQDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClS2/c18-17(13-9-19-15-7-3-1-5-11(13)15)14-10-20-16-8-4-2-6-12(14)16/h1-10,17H.
What are the key properties of 3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene?
3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene has a molecular weight of 314.86 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene is sourced from PubChem (CID 63433274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).