methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylpropanoate

C9H14O4S — CID 54608695

IUPACmethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylpropanoate
SMILESCCOC(=O)/C=C\SCCC(=O)OC
InChIInChI=1S/C9H14O4S/c1-3-13-9(11)5-7-14-6-4-8(10)12-2/h5,7H,3-4,6H2,1-2H3/b7-5-
InChIKeyGCMJULZQSGRRNO-ALCCZGGFSA-N
MW218.27 g/mol
LogP1.36
Rot. Bonds6

About methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylpropanoate

methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylpropanoate (PubChem CID 54608695) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylpropanoate
PubChem CID54608695
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Namemethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylpropanoate
SMILESCCOC(=O)/C=C\SCCC(=O)OC
InChIInChI=1S/C9H14O4S/c1-3-13-9(11)5-7-14-6-4-8(10)12-2/h5,7H,3-4,6H2,1-2H3/b7-5-
InChIKeyGCMJULZQSGRRNO-ALCCZGGFSA-N
XLogP1.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylpropanoate (CID 54608695) is methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylpropanoate is CCOC(=O)/C=C\SCCC(=O)OC.
What is the InChIKey of methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylpropanoate?
The InChIKey is GCMJULZQSGRRNO-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H14O4S/c1-3-13-9(11)5-7-14-6-4-8(10)12-2/h5,7H,3-4,6H2,1-2H3/b7-5-.
What are the key properties of methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylpropanoate?
methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylpropanoate has a molecular weight of 218.27 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylpropanoate is sourced from PubChem (CID 54608695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).