3-ethyloctan-3-yl 2-sulfanylacetate

C12H24O2S — CID 57294027

IUPAC3-ethyloctan-3-yl 2-sulfanylacetate
SMILESCCCCCC(CC)(CC)OC(=O)CS
InChIInChI=1S/C12H24O2S/c1-4-7-8-9-12(5-2,6-3)14-11(13)10-15/h15H,4-10H2,1-3H3
InChIKeyKBBHCMZMOGQJRK-UHFFFAOYSA-N
MW232.39 g/mol
LogP3.60
Rot. Bonds8

About 3-ethyloctan-3-yl 2-sulfanylacetate

3-ethyloctan-3-yl 2-sulfanylacetate (PubChem CID 57294027) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is 3-ethyloctan-3-yl 2-sulfanylacetate.

Molecular Properties

Compound Name3-ethyloctan-3-yl 2-sulfanylacetate
PubChem CID57294027
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Name3-ethyloctan-3-yl 2-sulfanylacetate
SMILESCCCCCC(CC)(CC)OC(=O)CS
InChIInChI=1S/C12H24O2S/c1-4-7-8-9-12(5-2,6-3)14-11(13)10-15/h15H,4-10H2,1-3H3
InChIKeyKBBHCMZMOGQJRK-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyloctan-3-yl butanoate
CID 154020166
3-ethyloctan-3-yl hexadecanoate
CID 141194185
[3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate
CID 59440727
[3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate
CID 59440708
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
[3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate
CID 59440749
(6-ethyl-22-methyltricosan-6-yl) dodecanoate
CID 87847319
9-octyloctadecan-9-yl acetate
CID 87256953
13-dodecylpentacosan-13-yl acetate
CID 57064481
6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 150932569
3-ethyl-3-hydroperoxytridecane
CID 140733477
bis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate
CID 134246919

Frequently Asked Questions

What is the IUPAC name of 3-ethyloctan-3-yl 2-sulfanylacetate?
The IUPAC name of 3-ethyloctan-3-yl 2-sulfanylacetate (CID 57294027) is 3-ethyloctan-3-yl 2-sulfanylacetate.
What is the SMILES notation for 3-ethyloctan-3-yl 2-sulfanylacetate?
The canonical SMILES for 3-ethyloctan-3-yl 2-sulfanylacetate is CCCCCC(CC)(CC)OC(=O)CS.
What is the InChIKey of 3-ethyloctan-3-yl 2-sulfanylacetate?
The InChIKey is KBBHCMZMOGQJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S/c1-4-7-8-9-12(5-2,6-3)14-11(13)10-15/h15H,4-10H2,1-3H3.
What are the key properties of 3-ethyloctan-3-yl 2-sulfanylacetate?
3-ethyloctan-3-yl 2-sulfanylacetate has a molecular weight of 232.39 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyloctan-3-yl 2-sulfanylacetate is sourced from PubChem (CID 57294027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).