2-ethenoxyethyl 3-sulfanylpropanoate

C7H12O3S — CID 156783981

IUPAC2-ethenoxyethyl 3-sulfanylpropanoate
SMILESC=COCCOC(=O)CCS
InChIInChI=1S/C7H12O3S/c1-2-9-4-5-10-7(8)3-6-11/h2,11H,1,3-6H2
InChIKeySZMCHOIZQPLDOY-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.01
Rot. Bonds6

About 2-ethenoxyethyl 3-sulfanylpropanoate

2-ethenoxyethyl 3-sulfanylpropanoate (PubChem CID 156783981) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-ethenoxyethyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name2-ethenoxyethyl 3-sulfanylpropanoate
PubChem CID156783981
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-ethenoxyethyl 3-sulfanylpropanoate
SMILESC=COCCOC(=O)CCS
InChIInChI=1S/C7H12O3S/c1-2-9-4-5-10-7(8)3-6-11/h2,11H,1,3-6H2
InChIKeySZMCHOIZQPLDOY-UHFFFAOYSA-N
XLogP1.01
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-Methoxyethyl 3-sulfanylpropanoate
CID 21822510
2-Ethoxyethyl 3-sulfanylpropanoate
CID 19846592
2-Methoxyethyl 2-sulfanylpropanoate
CID 85833298
2-Ethoxyethyl 2-sulfanylpropanoate
CID 86140679
Propa-1,2-dienyl 3-sulfanylpropanoate
CID 88558629
2-(2-Sulfanylethoxy)ethyl 3-sulfanylpropanoate
CID 89932093
Ethenyl 3-sulfanylpropanoate
CID 139945468
2-(2-Ethenoxyethoxy)ethyl 3-sulfanylpropanoate
CID 156783967
2-[2-[2-[2-(2-Ethenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 3-sulfanylpropanoate
CID 156783976
Ethene;ethyl 2-sulfanylpropanoate
CID 157391085
2-(2-Sulfanylethoxy)ethyl propanoate
CID 174808195
Ethenyl 2-sulfanylpropanoate
CID 174881982

Frequently Asked Questions

What is the IUPAC name of 2-ethenoxyethyl 3-sulfanylpropanoate?
The IUPAC name of 2-ethenoxyethyl 3-sulfanylpropanoate (CID 156783981) is 2-ethenoxyethyl 3-sulfanylpropanoate.
What is the SMILES notation for 2-ethenoxyethyl 3-sulfanylpropanoate?
The canonical SMILES for 2-ethenoxyethyl 3-sulfanylpropanoate is C=COCCOC(=O)CCS.
What is the InChIKey of 2-ethenoxyethyl 3-sulfanylpropanoate?
The InChIKey is SZMCHOIZQPLDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-2-9-4-5-10-7(8)3-6-11/h2,11H,1,3-6H2.
What are the key properties of 2-ethenoxyethyl 3-sulfanylpropanoate?
2-ethenoxyethyl 3-sulfanylpropanoate has a molecular weight of 176.24 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenoxyethyl 3-sulfanylpropanoate is sourced from PubChem (CID 156783981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).