5,6-bis(3-chloropropoxy)-3-ethyl-1-benzothiophene

C16H20Cl2O2S — CID 68659188

IUPAC5,6-bis(3-chloropropoxy)-3-ethyl-1-benzothiophene
SMILESCCc1csc2cc(OCCCCl)c(OCCCCl)cc12
InChIInChI=1S/C16H20Cl2O2S/c1-2-12-11-21-16-10-15(20-8-4-6-18)14(9-13(12)16)19-7-3-5-17/h9-11H,2-8H2,1H3
InChIKeyBQWFVZQAJRNYPQ-UHFFFAOYSA-N
MW347.31 g/mol
LogP5.48
Rot. Bonds9

About 5,6-bis(3-chloropropoxy)-3-ethyl-1-benzothiophene

5,6-bis(3-chloropropoxy)-3-ethyl-1-benzothiophene (PubChem CID 68659188) has the molecular formula C16H20Cl2O2S and a molecular weight of 347.31 g/mol. Its IUPAC name is 5,6-bis(3-chloropropoxy)-3-ethyl-1-benzothiophene.

Molecular Properties

Compound Name5,6-bis(3-chloropropoxy)-3-ethyl-1-benzothiophene
PubChem CID68659188
Molecular FormulaC16H20Cl2O2S
Molecular Weight347.31 g/mol
Exact Mass346.06
IUPAC Name5,6-bis(3-chloropropoxy)-3-ethyl-1-benzothiophene
SMILESCCc1csc2cc(OCCCCl)c(OCCCCl)cc12
InChIInChI=1S/C16H20Cl2O2S/c1-2-12-11-21-16-10-15(20-8-4-6-18)14(9-13(12)16)19-7-3-5-17/h9-11H,2-8H2,1H3
InChIKeyBQWFVZQAJRNYPQ-UHFFFAOYSA-N
XLogP5.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.31
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(3-chloropropoxy)-3-ethyl-1-benzothiophene?
The IUPAC name of 5,6-bis(3-chloropropoxy)-3-ethyl-1-benzothiophene (CID 68659188) is 5,6-bis(3-chloropropoxy)-3-ethyl-1-benzothiophene.
What is the SMILES notation for 5,6-bis(3-chloropropoxy)-3-ethyl-1-benzothiophene?
The canonical SMILES for 5,6-bis(3-chloropropoxy)-3-ethyl-1-benzothiophene is CCc1csc2cc(OCCCCl)c(OCCCCl)cc12.
What is the InChIKey of 5,6-bis(3-chloropropoxy)-3-ethyl-1-benzothiophene?
The InChIKey is BQWFVZQAJRNYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2O2S/c1-2-12-11-21-16-10-15(20-8-4-6-18)14(9-13(12)16)19-7-3-5-17/h9-11H,2-8H2,1H3.
What are the key properties of 5,6-bis(3-chloropropoxy)-3-ethyl-1-benzothiophene?
5,6-bis(3-chloropropoxy)-3-ethyl-1-benzothiophene has a molecular weight of 347.31 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(3-chloropropoxy)-3-ethyl-1-benzothiophene is sourced from PubChem (CID 68659188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).