ethyl 2-(2-hexanoyl-5-methylthiophen-3-yl)sulfanylacetate

C15H22O3S2 — CID 91725854

IUPACethyl 2-(2-hexanoyl-5-methylthiophen-3-yl)sulfanylacetate
SMILESCCCCCC(=O)c1sc(C)cc1SCC(=O)OCC
InChIInChI=1S/C15H22O3S2/c1-4-6-7-8-12(16)15-13(9-11(3)20-15)19-10-14(17)18-5-2/h9H,4-8,10H2,1-3H3
InChIKeyGYXIVNMHTXMIBQ-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.47
Rot. Bonds9

About ethyl 2-(2-hexanoyl-5-methylthiophen-3-yl)sulfanylacetate

ethyl 2-(2-hexanoyl-5-methylthiophen-3-yl)sulfanylacetate (PubChem CID 91725854) has the molecular formula C15H22O3S2 and a molecular weight of 314.47 g/mol. Its IUPAC name is ethyl 2-(2-hexanoyl-5-methylthiophen-3-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-hexanoyl-5-methylthiophen-3-yl)sulfanylacetate
PubChem CID91725854
Molecular FormulaC15H22O3S2
Molecular Weight314.47 g/mol
Exact Mass314.10
IUPAC Nameethyl 2-(2-hexanoyl-5-methylthiophen-3-yl)sulfanylacetate
SMILESCCCCCC(=O)c1sc(C)cc1SCC(=O)OCC
InChIInChI=1S/C15H22O3S2/c1-4-6-7-8-12(16)15-13(9-11(3)20-15)19-10-14(17)18-5-2/h9H,4-8,10H2,1-3H3
InChIKeyGYXIVNMHTXMIBQ-UHFFFAOYSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-hexanoyl-5-methylthiophen-3-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(2-hexanoyl-5-methylthiophen-3-yl)sulfanylacetate (CID 91725854) is ethyl 2-(2-hexanoyl-5-methylthiophen-3-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(2-hexanoyl-5-methylthiophen-3-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(2-hexanoyl-5-methylthiophen-3-yl)sulfanylacetate is CCCCCC(=O)c1sc(C)cc1SCC(=O)OCC.
What is the InChIKey of ethyl 2-(2-hexanoyl-5-methylthiophen-3-yl)sulfanylacetate?
The InChIKey is GYXIVNMHTXMIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S2/c1-4-6-7-8-12(16)15-13(9-11(3)20-15)19-10-14(17)18-5-2/h9H,4-8,10H2,1-3H3.
What are the key properties of ethyl 2-(2-hexanoyl-5-methylthiophen-3-yl)sulfanylacetate?
ethyl 2-(2-hexanoyl-5-methylthiophen-3-yl)sulfanylacetate has a molecular weight of 314.47 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-hexanoyl-5-methylthiophen-3-yl)sulfanylacetate is sourced from PubChem (CID 91725854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).