ethyl 2-octylsulfanylacetate

C12H24O2S — CID 10900511

IUPACethyl 2-octylsulfanylacetate
SMILESCCCCCCCCSCC(=O)OCC
InChIInChI=1S/C12H24O2S/c1-3-5-6-7-8-9-10-15-11-12(13)14-4-2/h3-11H2,1-2H3
InChIKeyCXFNGTDPBXDLGP-UHFFFAOYSA-N
MW232.39 g/mol
LogP3.64
Rot. Bonds10

About ethyl 2-octylsulfanylacetate

ethyl 2-octylsulfanylacetate (PubChem CID 10900511) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is ethyl 2-octylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-octylsulfanylacetate
PubChem CID10900511
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Nameethyl 2-octylsulfanylacetate
SMILESCCCCCCCCSCC(=O)OCC
InChIInChI=1S/C12H24O2S/c1-3-5-6-7-8-9-10-15-11-12(13)14-4-2/h3-11H2,1-2H3
InChIKeyCXFNGTDPBXDLGP-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.64
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 2-octylsulfanylacetate?
The IUPAC name of ethyl 2-octylsulfanylacetate (CID 10900511) is ethyl 2-octylsulfanylacetate.
What is the SMILES notation for ethyl 2-octylsulfanylacetate?
The canonical SMILES for ethyl 2-octylsulfanylacetate is CCCCCCCCSCC(=O)OCC.
What is the InChIKey of ethyl 2-octylsulfanylacetate?
The InChIKey is CXFNGTDPBXDLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S/c1-3-5-6-7-8-9-10-15-11-12(13)14-4-2/h3-11H2,1-2H3.
What are the key properties of ethyl 2-octylsulfanylacetate?
ethyl 2-octylsulfanylacetate has a molecular weight of 232.39 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-octylsulfanylacetate is sourced from PubChem (CID 10900511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).