2-(2-sulfanylethoxy)ethyl propanoate

C7H14O3S — CID 174808195

IUPAC2-(2-sulfanylethoxy)ethyl propanoate
SMILESCCC(=O)OCCOCCS
InChIInChI=1S/C7H14O3S/c1-2-7(8)10-4-3-9-5-6-11/h11H,2-6H2,1H3
InChIKeyNUIMKWNBQCUUPC-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.89
Rot. Bonds6

About 2-(2-sulfanylethoxy)ethyl propanoate

2-(2-sulfanylethoxy)ethyl propanoate (PubChem CID 174808195) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-(2-sulfanylethoxy)ethyl propanoate.

Molecular Properties

Compound Name2-(2-sulfanylethoxy)ethyl propanoate
PubChem CID174808195
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-(2-sulfanylethoxy)ethyl propanoate
SMILESCCC(=O)OCCOCCS
InChIInChI=1S/C7H14O3S/c1-2-7(8)10-4-3-9-5-6-11/h11H,2-6H2,1H3
InChIKeyNUIMKWNBQCUUPC-UHFFFAOYSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.89
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-(2-sulfanylethoxy)ethyl propanoate?
The IUPAC name of 2-(2-sulfanylethoxy)ethyl propanoate (CID 174808195) is 2-(2-sulfanylethoxy)ethyl propanoate.
What is the SMILES notation for 2-(2-sulfanylethoxy)ethyl propanoate?
The canonical SMILES for 2-(2-sulfanylethoxy)ethyl propanoate is CCC(=O)OCCOCCS.
What is the InChIKey of 2-(2-sulfanylethoxy)ethyl propanoate?
The InChIKey is NUIMKWNBQCUUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-2-7(8)10-4-3-9-5-6-11/h11H,2-6H2,1H3.
What are the key properties of 2-(2-sulfanylethoxy)ethyl propanoate?
2-(2-sulfanylethoxy)ethyl propanoate has a molecular weight of 178.25 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylethoxy)ethyl propanoate is sourced from PubChem (CID 174808195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).