6-chlorohexyl 2-thiophen-3-ylacetate

C12H17ClO2S — CID 162396717

IUPAC6-chlorohexyl 2-thiophen-3-ylacetate
SMILESO=C(Cc1ccsc1)OCCCCCCCl
InChIInChI=1S/C12H17ClO2S/c13-6-3-1-2-4-7-15-12(14)9-11-5-8-16-10-11/h5,8,10H,1-4,6-7,9H2
InChIKeyVZAGLKVMWZSCPL-UHFFFAOYSA-N
MW260.79 g/mol
LogP3.63
Rot. Bonds8

About 6-chlorohexyl 2-thiophen-3-ylacetate

6-chlorohexyl 2-thiophen-3-ylacetate (PubChem CID 162396717) has the molecular formula C12H17ClO2S and a molecular weight of 260.79 g/mol. Its IUPAC name is 6-chlorohexyl 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name6-chlorohexyl 2-thiophen-3-ylacetate
PubChem CID162396717
Molecular FormulaC12H17ClO2S
Molecular Weight260.79 g/mol
Exact Mass260.06
IUPAC Name6-chlorohexyl 2-thiophen-3-ylacetate
SMILESO=C(Cc1ccsc1)OCCCCCCCl
InChIInChI=1S/C12H17ClO2S/c13-6-3-1-2-4-7-15-12(14)9-11-5-8-16-10-11/h5,8,10H,1-4,6-7,9H2
InChIKeyVZAGLKVMWZSCPL-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 53.63
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 6-chlorohexyl 2-thiophen-3-ylacetate?
The IUPAC name of 6-chlorohexyl 2-thiophen-3-ylacetate (CID 162396717) is 6-chlorohexyl 2-thiophen-3-ylacetate.
What is the SMILES notation for 6-chlorohexyl 2-thiophen-3-ylacetate?
The canonical SMILES for 6-chlorohexyl 2-thiophen-3-ylacetate is O=C(Cc1ccsc1)OCCCCCCCl.
What is the InChIKey of 6-chlorohexyl 2-thiophen-3-ylacetate?
The InChIKey is VZAGLKVMWZSCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2S/c13-6-3-1-2-4-7-15-12(14)9-11-5-8-16-10-11/h5,8,10H,1-4,6-7,9H2.
What are the key properties of 6-chlorohexyl 2-thiophen-3-ylacetate?
6-chlorohexyl 2-thiophen-3-ylacetate has a molecular weight of 260.79 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexyl 2-thiophen-3-ylacetate is sourced from PubChem (CID 162396717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).