ethyl 3-ethoxycarbonylsulfanylhexanoate

C11H20O4S — CID 122588404

IUPACethyl 3-ethoxycarbonylsulfanylhexanoate
SMILESCCCC(CC(=O)OCC)SC(=O)OCC
InChIInChI=1S/C11H20O4S/c1-4-7-9(8-10(12)14-5-2)16-11(13)15-6-3/h9H,4-8H2,1-3H3
InChIKeyZSJLHPPLOFJDNF-UHFFFAOYSA-N
MW248.34 g/mol
LogP3.00
Rot. Bonds7

About ethyl 3-ethoxycarbonylsulfanylhexanoate

ethyl 3-ethoxycarbonylsulfanylhexanoate (PubChem CID 122588404) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is ethyl 3-ethoxycarbonylsulfanylhexanoate.

Molecular Properties

Compound Nameethyl 3-ethoxycarbonylsulfanylhexanoate
PubChem CID122588404
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Nameethyl 3-ethoxycarbonylsulfanylhexanoate
SMILESCCCC(CC(=O)OCC)SC(=O)OCC
InChIInChI=1S/C11H20O4S/c1-4-7-9(8-10(12)14-5-2)16-11(13)15-6-3/h9H,4-8H2,1-3H3
InChIKeyZSJLHPPLOFJDNF-UHFFFAOYSA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxycarbonylsulfanylhexanoate?
The IUPAC name of ethyl 3-ethoxycarbonylsulfanylhexanoate (CID 122588404) is ethyl 3-ethoxycarbonylsulfanylhexanoate.
What is the SMILES notation for ethyl 3-ethoxycarbonylsulfanylhexanoate?
The canonical SMILES for ethyl 3-ethoxycarbonylsulfanylhexanoate is CCCC(CC(=O)OCC)SC(=O)OCC.
What is the InChIKey of ethyl 3-ethoxycarbonylsulfanylhexanoate?
The InChIKey is ZSJLHPPLOFJDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-4-7-9(8-10(12)14-5-2)16-11(13)15-6-3/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 3-ethoxycarbonylsulfanylhexanoate?
ethyl 3-ethoxycarbonylsulfanylhexanoate has a molecular weight of 248.34 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxycarbonylsulfanylhexanoate is sourced from PubChem (CID 122588404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).