ethyl 2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-2,2-dimethylpropyl]sulfanylacetate

C13H24O4S2 — CID 135050325

IUPACethyl 2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-2,2-dimethylpropyl]sulfanylacetate
SMILESCCOC(=O)CSC(SCC(=O)OCC)C(C)(C)C
InChIInChI=1S/C13H24O4S2/c1-6-16-10(14)8-18-12(13(3,4)5)19-9-11(15)17-7-2/h12H,6-9H2,1-5H3
InChIKeyQVTGFMHZKYBIJP-UHFFFAOYSA-N
MW308.47 g/mol
LogP2.95
Rot. Bonds8

About ethyl 2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-2,2-dimethylpropyl]sulfanylacetate

ethyl 2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-2,2-dimethylpropyl]sulfanylacetate (PubChem CID 135050325) has the molecular formula C13H24O4S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is ethyl 2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-2,2-dimethylpropyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-2,2-dimethylpropyl]sulfanylacetate
PubChem CID135050325
Molecular FormulaC13H24O4S2
Molecular Weight308.47 g/mol
Exact Mass308.11
IUPAC Nameethyl 2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-2,2-dimethylpropyl]sulfanylacetate
SMILESCCOC(=O)CSC(SCC(=O)OCC)C(C)(C)C
InChIInChI=1S/C13H24O4S2/c1-6-16-10(14)8-18-12(13(3,4)5)19-9-11(15)17-7-2/h12H,6-9H2,1-5H3
InChIKeyQVTGFMHZKYBIJP-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethyl thiodipropionate
CID 69603
Propanoic acid, 3,3'-thiobis-, 1,1'-dibutyl ester
CID 81460
2,3-Bis(acetylsulfanyl)propyl acetate
CID 42924
2,3-Dimercaptopropan-1-ol tributyrate
CID 194061
Ethyl bis(ethylthio)acetate
CID 88550
Dibutyl methylenedithiodi(acetate)
CID 84361
Ethyl 2-(tert-butylsulfanyl)acetate
CID 4961815
Methylenebis(ethyl thioglycolate)
CID 521987
Propanoic acid, 3,3'-thiobis-, 1,1'-bis(2-methylpropyl) ester
CID 89794
Bis(2-mercaptoethyl) 3,3'-thiodipropionate
CID 105879
2,3-Bis(propanoylsulfanyl)propyl propanoate
CID 474235
3-(Butylsulfanyl)propyl acetate
CID 252566

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-2,2-dimethylpropyl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-2,2-dimethylpropyl]sulfanylacetate (CID 135050325) is ethyl 2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-2,2-dimethylpropyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-2,2-dimethylpropyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-2,2-dimethylpropyl]sulfanylacetate is CCOC(=O)CSC(SCC(=O)OCC)C(C)(C)C.
What is the InChIKey of ethyl 2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-2,2-dimethylpropyl]sulfanylacetate?
The InChIKey is QVTGFMHZKYBIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S2/c1-6-16-10(14)8-18-12(13(3,4)5)19-9-11(15)17-7-2/h12H,6-9H2,1-5H3.
What are the key properties of ethyl 2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-2,2-dimethylpropyl]sulfanylacetate?
ethyl 2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-2,2-dimethylpropyl]sulfanylacetate has a molecular weight of 308.47 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-2,2-dimethylpropyl]sulfanylacetate is sourced from PubChem (CID 135050325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).