ethyl 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanylacetate

C12H18O2S — CID 142240814

IUPACethyl 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanylacetate
SMILESC=C/C=C(\C=C/CC)SCC(=O)OCC
InChIInChI=1S/C12H18O2S/c1-4-7-9-11(8-5-2)15-10-12(13)14-6-3/h5,7-9H,2,4,6,10H2,1,3H3/b9-7-,11-8+
InChIKeyWKPWVODCURTTCF-BYSFRFKNSA-N
MW226.34 g/mol
LogP3.32
Rot. Bonds7

About ethyl 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanylacetate

ethyl 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanylacetate (PubChem CID 142240814) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is ethyl 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanylacetate
PubChem CID142240814
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Nameethyl 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanylacetate
SMILESC=C/C=C(\C=C/CC)SCC(=O)OCC
InChIInChI=1S/C12H18O2S/c1-4-7-9-11(8-5-2)15-10-12(13)14-6-3/h5,7-9H,2,4,6,10H2,1,3H3/b9-7-,11-8+
InChIKeyWKPWVODCURTTCF-BYSFRFKNSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanylacetate (CID 142240814) is ethyl 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanylacetate is C=C/C=C(\C=C/CC)SCC(=O)OCC.
What is the InChIKey of ethyl 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanylacetate?
The InChIKey is WKPWVODCURTTCF-BYSFRFKNSA-N. The full InChI is InChI=1S/C12H18O2S/c1-4-7-9-11(8-5-2)15-10-12(13)14-6-3/h5,7-9H,2,4,6,10H2,1,3H3/b9-7-,11-8+.
What are the key properties of ethyl 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanylacetate?
ethyl 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanylacetate has a molecular weight of 226.34 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanylacetate is sourced from PubChem (CID 142240814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).