ethyl 2-(2,2-diethoxyethylsulfanyl)acetate

C10H20O4S — CID 22284188

IUPACethyl 2-(2,2-diethoxyethylsulfanyl)acetate
SMILESCCOC(=O)CSCC(OCC)OCC
InChIInChI=1S/C10H20O4S/c1-4-12-9(11)7-15-8-10(13-5-2)14-6-3/h10H,4-8H2,1-3H3
InChIKeyIBRMRDFPANNSAU-UHFFFAOYSA-N
MW236.33 g/mol
LogP1.68
Rot. Bonds9

About ethyl 2-(2,2-diethoxyethylsulfanyl)acetate

ethyl 2-(2,2-diethoxyethylsulfanyl)acetate (PubChem CID 22284188) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is ethyl 2-(2,2-diethoxyethylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,2-diethoxyethylsulfanyl)acetate
PubChem CID22284188
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Nameethyl 2-(2,2-diethoxyethylsulfanyl)acetate
SMILESCCOC(=O)CSCC(OCC)OCC
InChIInChI=1S/C10H20O4S/c1-4-12-9(11)7-15-8-10(13-5-2)14-6-3/h10H,4-8H2,1-3H3
InChIKeyIBRMRDFPANNSAU-UHFFFAOYSA-N
XLogP1.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-diethoxyethylsulfanyl)acetate?
The IUPAC name of ethyl 2-(2,2-diethoxyethylsulfanyl)acetate (CID 22284188) is ethyl 2-(2,2-diethoxyethylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(2,2-diethoxyethylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(2,2-diethoxyethylsulfanyl)acetate is CCOC(=O)CSCC(OCC)OCC.
What is the InChIKey of ethyl 2-(2,2-diethoxyethylsulfanyl)acetate?
The InChIKey is IBRMRDFPANNSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-4-12-9(11)7-15-8-10(13-5-2)14-6-3/h10H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(2,2-diethoxyethylsulfanyl)acetate?
ethyl 2-(2,2-diethoxyethylsulfanyl)acetate has a molecular weight of 236.33 g/mol, XLogP of 1.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-diethoxyethylsulfanyl)acetate is sourced from PubChem (CID 22284188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).