ethyl 6-thiophen-3-ylhexanoate

C12H18O2S — CID 24722732

IUPACethyl 6-thiophen-3-ylhexanoate
SMILESCCOC(=O)CCCCCc1ccsc1
InChIInChI=1S/C12H18O2S/c1-2-14-12(13)7-5-3-4-6-11-8-9-15-10-11/h8-10H,2-7H2,1H3
InChIKeyIVEGEKHCZZGZOH-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.41
Rot. Bonds7

About ethyl 6-thiophen-3-ylhexanoate

ethyl 6-thiophen-3-ylhexanoate (PubChem CID 24722732) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is ethyl 6-thiophen-3-ylhexanoate.

Molecular Properties

Compound Nameethyl 6-thiophen-3-ylhexanoate
PubChem CID24722732
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Nameethyl 6-thiophen-3-ylhexanoate
SMILESCCOC(=O)CCCCCc1ccsc1
InChIInChI=1S/C12H18O2S/c1-2-14-12(13)7-5-3-4-6-11-8-9-15-10-11/h8-10H,2-7H2,1H3
InChIKeyIVEGEKHCZZGZOH-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-thiophen-3-ylhexanoate?
The IUPAC name of ethyl 6-thiophen-3-ylhexanoate (CID 24722732) is ethyl 6-thiophen-3-ylhexanoate.
What is the SMILES notation for ethyl 6-thiophen-3-ylhexanoate?
The canonical SMILES for ethyl 6-thiophen-3-ylhexanoate is CCOC(=O)CCCCCc1ccsc1.
What is the InChIKey of ethyl 6-thiophen-3-ylhexanoate?
The InChIKey is IVEGEKHCZZGZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-2-14-12(13)7-5-3-4-6-11-8-9-15-10-11/h8-10H,2-7H2,1H3.
What are the key properties of ethyl 6-thiophen-3-ylhexanoate?
ethyl 6-thiophen-3-ylhexanoate has a molecular weight of 226.34 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-thiophen-3-ylhexanoate is sourced from PubChem (CID 24722732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).