ethyl 2-hepta-1,3,5-trien-3-ylsulfanylacetate

C11H16O2S — CID 91552575

IUPACethyl 2-hepta-1,3,5-trien-3-ylsulfanylacetate
SMILESC=CC(=CC=CC)SCC(=O)OCC
InChIInChI=1S/C11H16O2S/c1-4-7-8-10(5-2)14-9-11(12)13-6-3/h4-5,7-8H,2,6,9H2,1,3H3
InChIKeyCMKWJHWSCNIXJB-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.93
Rot. Bonds6

About ethyl 2-hepta-1,3,5-trien-3-ylsulfanylacetate

ethyl 2-hepta-1,3,5-trien-3-ylsulfanylacetate (PubChem CID 91552575) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is ethyl 2-hepta-1,3,5-trien-3-ylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-hepta-1,3,5-trien-3-ylsulfanylacetate
PubChem CID91552575
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Nameethyl 2-hepta-1,3,5-trien-3-ylsulfanylacetate
SMILESC=CC(=CC=CC)SCC(=O)OCC
InChIInChI=1S/C11H16O2S/c1-4-7-8-10(5-2)14-9-11(12)13-6-3/h4-5,7-8H,2,6,9H2,1,3H3
InChIKeyCMKWJHWSCNIXJB-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3E,5Z)-3-methylhepta-3,5-dienoate
CID 59963772
(3E,5Z)-3-methylsulfanylhepta-1,3,5-triene
CID 89470385
ethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate
CID 50941724
[(3E,5Z)-hepta-1,3,5-trien-3-yl] thiohypochlorite
CID 143926212
ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene
CID 142207373
ethyl 2-hydroxyhexa-2,4-dienoate
CID 88829669
ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
CID 86061361
ethyl 2-bromosulfanylacetate
CID 12575404
ethyl (E)-3-ethenylhept-5-enoate
CID 121217082
ethyl (3R)-3-methylpent-4-enoate
CID 173481995
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812
ethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate
CID 171099104

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hepta-1,3,5-trien-3-ylsulfanylacetate?
The IUPAC name of ethyl 2-hepta-1,3,5-trien-3-ylsulfanylacetate (CID 91552575) is ethyl 2-hepta-1,3,5-trien-3-ylsulfanylacetate.
What is the SMILES notation for ethyl 2-hepta-1,3,5-trien-3-ylsulfanylacetate?
The canonical SMILES for ethyl 2-hepta-1,3,5-trien-3-ylsulfanylacetate is C=CC(=CC=CC)SCC(=O)OCC.
What is the InChIKey of ethyl 2-hepta-1,3,5-trien-3-ylsulfanylacetate?
The InChIKey is CMKWJHWSCNIXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-4-7-8-10(5-2)14-9-11(12)13-6-3/h4-5,7-8H,2,6,9H2,1,3H3.
What are the key properties of ethyl 2-hepta-1,3,5-trien-3-ylsulfanylacetate?
ethyl 2-hepta-1,3,5-trien-3-ylsulfanylacetate has a molecular weight of 212.31 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hepta-1,3,5-trien-3-ylsulfanylacetate is sourced from PubChem (CID 91552575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).