tert-butyl 2-ethylsulfanylacetate

C8H16O2S — CID 11819569

IUPACtert-butyl 2-ethylsulfanylacetate
SMILESCCSCC(=O)OC(C)(C)C
InChIInChI=1S/C8H16O2S/c1-5-11-6-7(9)10-8(2,3)4/h5-6H2,1-4H3
InChIKeyIYAXBICWQJGDGR-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.08
Rot. Bonds3

About tert-butyl 2-ethylsulfanylacetate

tert-butyl 2-ethylsulfanylacetate (PubChem CID 11819569) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is tert-butyl 2-ethylsulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-ethylsulfanylacetate
PubChem CID11819569
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Nametert-butyl 2-ethylsulfanylacetate
SMILESCCSCC(=O)OC(C)(C)C
InChIInChI=1S/C8H16O2S/c1-5-11-6-7(9)10-8(2,3)4/h5-6H2,1-4H3
InChIKeyIYAXBICWQJGDGR-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethylsulfanylacetate?
The IUPAC name of tert-butyl 2-ethylsulfanylacetate (CID 11819569) is tert-butyl 2-ethylsulfanylacetate.
What is the SMILES notation for tert-butyl 2-ethylsulfanylacetate?
The canonical SMILES for tert-butyl 2-ethylsulfanylacetate is CCSCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethylsulfanylacetate?
The InChIKey is IYAXBICWQJGDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-5-11-6-7(9)10-8(2,3)4/h5-6H2,1-4H3.
What are the key properties of tert-butyl 2-ethylsulfanylacetate?
tert-butyl 2-ethylsulfanylacetate has a molecular weight of 176.28 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethylsulfanylacetate is sourced from PubChem (CID 11819569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).