2-ethoxyethyl 2-sulfanylpropanoate

C7H14O3S — CID 86140679

IUPAC2-ethoxyethyl 2-sulfanylpropanoate
SMILESCCOCCOC(=O)C(C)S
InChIInChI=1S/C7H14O3S/c1-3-9-4-5-10-7(8)6(2)11/h6,11H,3-5H2,1-2H3
InChIKeyZRXKZCSTAMRCGB-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.88
Rot. Bonds5

About 2-ethoxyethyl 2-sulfanylpropanoate

2-ethoxyethyl 2-sulfanylpropanoate (PubChem CID 86140679) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-ethoxyethyl 2-sulfanylpropanoate.

Molecular Properties

Compound Name2-ethoxyethyl 2-sulfanylpropanoate
PubChem CID86140679
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-ethoxyethyl 2-sulfanylpropanoate
SMILESCCOCCOC(=O)C(C)S
InChIInChI=1S/C7H14O3S/c1-3-9-4-5-10-7(8)6(2)11/h6,11H,3-5H2,1-2H3
InChIKeyZRXKZCSTAMRCGB-UHFFFAOYSA-N
XLogP0.88
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-sulfanylpropanoate?
The IUPAC name of 2-ethoxyethyl 2-sulfanylpropanoate (CID 86140679) is 2-ethoxyethyl 2-sulfanylpropanoate.
What is the SMILES notation for 2-ethoxyethyl 2-sulfanylpropanoate?
The canonical SMILES for 2-ethoxyethyl 2-sulfanylpropanoate is CCOCCOC(=O)C(C)S.
What is the InChIKey of 2-ethoxyethyl 2-sulfanylpropanoate?
The InChIKey is ZRXKZCSTAMRCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-3-9-4-5-10-7(8)6(2)11/h6,11H,3-5H2,1-2H3.
What are the key properties of 2-ethoxyethyl 2-sulfanylpropanoate?
2-ethoxyethyl 2-sulfanylpropanoate has a molecular weight of 178.25 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-sulfanylpropanoate is sourced from PubChem (CID 86140679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).