6-ethoxyhexyl 5-sulfanylpentanoate

C13H26O3S — CID 54486992

IUPAC6-ethoxyhexyl 5-sulfanylpentanoate
SMILESCCOCCCCCCOC(=O)CCCCS
InChIInChI=1S/C13H26O3S/c1-2-15-10-6-3-4-7-11-16-13(14)9-5-8-12-17/h17H,2-12H2,1H3
InChIKeyXSZXSUGTCJCIBR-UHFFFAOYSA-N
MW262.41 g/mol
LogP3.23
Rot. Bonds12

About 6-ethoxyhexyl 5-sulfanylpentanoate

6-ethoxyhexyl 5-sulfanylpentanoate (PubChem CID 54486992) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is 6-ethoxyhexyl 5-sulfanylpentanoate.

Molecular Properties

Compound Name6-ethoxyhexyl 5-sulfanylpentanoate
PubChem CID54486992
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Name6-ethoxyhexyl 5-sulfanylpentanoate
SMILESCCOCCCCCCOC(=O)CCCCS
InChIInChI=1S/C13H26O3S/c1-2-15-10-6-3-4-7-11-16-13(14)9-5-8-12-17/h17H,2-12H2,1H3
InChIKeyXSZXSUGTCJCIBR-UHFFFAOYSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxyhexyl 5-sulfanylpentanoate?
The IUPAC name of 6-ethoxyhexyl 5-sulfanylpentanoate (CID 54486992) is 6-ethoxyhexyl 5-sulfanylpentanoate.
What is the SMILES notation for 6-ethoxyhexyl 5-sulfanylpentanoate?
The canonical SMILES for 6-ethoxyhexyl 5-sulfanylpentanoate is CCOCCCCCCOC(=O)CCCCS.
What is the InChIKey of 6-ethoxyhexyl 5-sulfanylpentanoate?
The InChIKey is XSZXSUGTCJCIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c1-2-15-10-6-3-4-7-11-16-13(14)9-5-8-12-17/h17H,2-12H2,1H3.
What are the key properties of 6-ethoxyhexyl 5-sulfanylpentanoate?
6-ethoxyhexyl 5-sulfanylpentanoate has a molecular weight of 262.41 g/mol, XLogP of 3.23, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxyhexyl 5-sulfanylpentanoate is sourced from PubChem (CID 54486992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).