3-chloro-6-(diethoxymethyl)-1-benzothiophene

C13H15ClO2S — CID 91756094

IUPAC3-chloro-6-(diethoxymethyl)-1-benzothiophene
SMILESCCOC(OCC)c1ccc2c(Cl)csc2c1
InChIInChI=1S/C13H15ClO2S/c1-3-15-13(16-4-2)9-5-6-10-11(14)8-17-12(10)7-9/h5-8,13H,3-4H2,1-2H3
InChIKeyQKHVIKWSSKRZAI-UHFFFAOYSA-N
MW270.78 g/mol
LogP4.63
Rot. Bonds5

About 3-chloro-6-(diethoxymethyl)-1-benzothiophene

3-chloro-6-(diethoxymethyl)-1-benzothiophene (PubChem CID 91756094) has the molecular formula C13H15ClO2S and a molecular weight of 270.78 g/mol. Its IUPAC name is 3-chloro-6-(diethoxymethyl)-1-benzothiophene.

Molecular Properties

Compound Name3-chloro-6-(diethoxymethyl)-1-benzothiophene
PubChem CID91756094
Molecular FormulaC13H15ClO2S
Molecular Weight270.78 g/mol
Exact Mass270.05
IUPAC Name3-chloro-6-(diethoxymethyl)-1-benzothiophene
SMILESCCOC(OCC)c1ccc2c(Cl)csc2c1
InChIInChI=1S/C13H15ClO2S/c1-3-15-13(16-4-2)9-5-6-10-11(14)8-17-12(10)7-9/h5-8,13H,3-4H2,1-2H3
InChIKeyQKHVIKWSSKRZAI-UHFFFAOYSA-N
XLogP4.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(diethoxymethyl)-1-benzothiophene?
The IUPAC name of 3-chloro-6-(diethoxymethyl)-1-benzothiophene (CID 91756094) is 3-chloro-6-(diethoxymethyl)-1-benzothiophene.
What is the SMILES notation for 3-chloro-6-(diethoxymethyl)-1-benzothiophene?
The canonical SMILES for 3-chloro-6-(diethoxymethyl)-1-benzothiophene is CCOC(OCC)c1ccc2c(Cl)csc2c1.
What is the InChIKey of 3-chloro-6-(diethoxymethyl)-1-benzothiophene?
The InChIKey is QKHVIKWSSKRZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2S/c1-3-15-13(16-4-2)9-5-6-10-11(14)8-17-12(10)7-9/h5-8,13H,3-4H2,1-2H3.
What are the key properties of 3-chloro-6-(diethoxymethyl)-1-benzothiophene?
3-chloro-6-(diethoxymethyl)-1-benzothiophene has a molecular weight of 270.78 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(diethoxymethyl)-1-benzothiophene is sourced from PubChem (CID 91756094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).