ethyl (E)-3-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]sulfanylbut-2-enoate

C12H18O4S — CID 5369280

IUPACethyl (E)-3-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]sulfanylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)S/C(C)=C/C(=O)OCC
InChIInChI=1S/C12H18O4S/c1-5-15-11(13)7-9(3)17-10(4)8-12(14)16-6-2/h7-8H,5-6H2,1-4H3/b9-7+,10-8+
InChIKeyDBBRAZCEJMXISU-FIFLTTCUSA-N
MW258.34 g/mol
LogP2.65
Rot. Bonds6

About ethyl (E)-3-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]sulfanylbut-2-enoate

ethyl (E)-3-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]sulfanylbut-2-enoate (PubChem CID 5369280) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is ethyl (E)-3-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]sulfanylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]sulfanylbut-2-enoate
PubChem CID5369280
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Nameethyl (E)-3-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]sulfanylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)S/C(C)=C/C(=O)OCC
InChIInChI=1S/C12H18O4S/c1-5-15-11(13)7-9(3)17-10(4)8-12(14)16-6-2/h7-8H,5-6H2,1-4H3/b9-7+,10-8+
InChIKeyDBBRAZCEJMXISU-FIFLTTCUSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]sulfanylbut-2-enoate?
The IUPAC name of ethyl (E)-3-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]sulfanylbut-2-enoate (CID 5369280) is ethyl (E)-3-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]sulfanylbut-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]sulfanylbut-2-enoate?
The canonical SMILES for ethyl (E)-3-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]sulfanylbut-2-enoate is CCOC(=O)/C=C(\C)S/C(C)=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]sulfanylbut-2-enoate?
The InChIKey is DBBRAZCEJMXISU-FIFLTTCUSA-N. The full InChI is InChI=1S/C12H18O4S/c1-5-15-11(13)7-9(3)17-10(4)8-12(14)16-6-2/h7-8H,5-6H2,1-4H3/b9-7+,10-8+.
What are the key properties of ethyl (E)-3-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]sulfanylbut-2-enoate?
ethyl (E)-3-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]sulfanylbut-2-enoate has a molecular weight of 258.34 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]sulfanylbut-2-enoate is sourced from PubChem (CID 5369280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).