3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-benzothiophene

C17H20Cl2S — CID 115927214

IUPAC3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-benzothiophene
SMILESClCC(CCl)(Cc1csc2ccccc12)C1CCCC1
InChIInChI=1S/C17H20Cl2S/c18-11-17(12-19,14-5-1-2-6-14)9-13-10-20-16-8-4-3-7-15(13)16/h3-4,7-8,10,14H,1-2,5-6,9,11-12H2
InChIKeyGEJLLECTDJQQJK-UHFFFAOYSA-N
MW327.32 g/mol
LogP6.10
Rot. Bonds5

About 3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-benzothiophene

3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-benzothiophene (PubChem CID 115927214) has the molecular formula C17H20Cl2S and a molecular weight of 327.32 g/mol. Its IUPAC name is 3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-benzothiophene
PubChem CID115927214
Molecular FormulaC17H20Cl2S
Molecular Weight327.32 g/mol
Exact Mass326.07
IUPAC Name3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-benzothiophene
SMILESClCC(CCl)(Cc1csc2ccccc12)C1CCCC1
InChIInChI=1S/C17H20Cl2S/c18-11-17(12-19,14-5-1-2-6-14)9-13-10-20-16-8-4-3-7-15(13)16/h3-4,7-8,10,14H,1-2,5-6,9,11-12H2
InChIKeyGEJLLECTDJQQJK-UHFFFAOYSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.32
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-benzothiophene?
The IUPAC name of 3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-benzothiophene (CID 115927214) is 3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-benzothiophene.
What is the SMILES notation for 3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-benzothiophene?
The canonical SMILES for 3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-benzothiophene is ClCC(CCl)(Cc1csc2ccccc12)C1CCCC1.
What is the InChIKey of 3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-benzothiophene?
The InChIKey is GEJLLECTDJQQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2S/c18-11-17(12-19,14-5-1-2-6-14)9-13-10-20-16-8-4-3-7-15(13)16/h3-4,7-8,10,14H,1-2,5-6,9,11-12H2.
What are the key properties of 3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-benzothiophene?
3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-benzothiophene has a molecular weight of 327.32 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-benzothiophene is sourced from PubChem (CID 115927214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).