ethyl 2,2-diethoxy-3-ethylsulfanylpropanoate

C11H22O4S — CID 88809110

IUPACethyl 2,2-diethoxy-3-ethylsulfanylpropanoate
SMILESCCOC(=O)C(CSCC)(OCC)OCC
InChIInChI=1S/C11H22O4S/c1-5-13-10(12)11(14-6-2,15-7-3)9-16-8-4/h5-9H2,1-4H3
InChIKeyZJPYOKHNSWXGKU-UHFFFAOYSA-N
MW250.36 g/mol
LogP2.07
Rot. Bonds9

About ethyl 2,2-diethoxy-3-ethylsulfanylpropanoate

ethyl 2,2-diethoxy-3-ethylsulfanylpropanoate (PubChem CID 88809110) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is ethyl 2,2-diethoxy-3-ethylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2,2-diethoxy-3-ethylsulfanylpropanoate
PubChem CID88809110
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Nameethyl 2,2-diethoxy-3-ethylsulfanylpropanoate
SMILESCCOC(=O)C(CSCC)(OCC)OCC
InChIInChI=1S/C11H22O4S/c1-5-13-10(12)11(14-6-2,15-7-3)9-16-8-4/h5-9H2,1-4H3
InChIKeyZJPYOKHNSWXGKU-UHFFFAOYSA-N
XLogP2.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.07
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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Related Compounds

ethyl 2,2,3-triethoxypropanoate
CID 175005029
diethyl 2,3-diethoxy-2,3-diethylbutanedioate
CID 139989312
ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate
CID 65127679
ethyl 2-ethoxy-2-methylbutanoate
CID 21285842
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
triethyl 2-ethoxypropane-1,2,3-tricarboxylate
CID 57322317
ethyl 2-(dimethylamino)-2,2-diethoxyacetate
CID 12514181
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2,3-dibromo-3-hydroxy-2-methylpropanoate
CID 175032866
diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate
CID 174437324
tetraethyl 1-bromo-2-ethoxyethane-1,1,2,2-tetracarboxylate
CID 71337466

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-diethoxy-3-ethylsulfanylpropanoate?
The IUPAC name of ethyl 2,2-diethoxy-3-ethylsulfanylpropanoate (CID 88809110) is ethyl 2,2-diethoxy-3-ethylsulfanylpropanoate.
What is the SMILES notation for ethyl 2,2-diethoxy-3-ethylsulfanylpropanoate?
The canonical SMILES for ethyl 2,2-diethoxy-3-ethylsulfanylpropanoate is CCOC(=O)C(CSCC)(OCC)OCC.
What is the InChIKey of ethyl 2,2-diethoxy-3-ethylsulfanylpropanoate?
The InChIKey is ZJPYOKHNSWXGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S/c1-5-13-10(12)11(14-6-2,15-7-3)9-16-8-4/h5-9H2,1-4H3.
What are the key properties of ethyl 2,2-diethoxy-3-ethylsulfanylpropanoate?
ethyl 2,2-diethoxy-3-ethylsulfanylpropanoate has a molecular weight of 250.36 g/mol, XLogP of 2.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-diethoxy-3-ethylsulfanylpropanoate is sourced from PubChem (CID 88809110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).