tert-butyl 2-acetylsulfanylacetate

C8H14O3S — CID 86001307

IUPACtert-butyl 2-acetylsulfanylacetate
SMILESCC(=O)SCC(=O)OC(C)(C)C
InChIInChI=1S/C8H14O3S/c1-6(9)12-5-7(10)11-8(2,3)4/h5H2,1-4H3
InChIKeyYRSPTRUEGDMSKK-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.61
Rot. Bonds2

About tert-butyl 2-acetylsulfanylacetate

tert-butyl 2-acetylsulfanylacetate (PubChem CID 86001307) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is tert-butyl 2-acetylsulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-acetylsulfanylacetate
PubChem CID86001307
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Nametert-butyl 2-acetylsulfanylacetate
SMILESCC(=O)SCC(=O)OC(C)(C)C
InChIInChI=1S/C8H14O3S/c1-6(9)12-5-7(10)11-8(2,3)4/h5H2,1-4H3
InChIKeyYRSPTRUEGDMSKK-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetylsulfanylacetate?
The IUPAC name of tert-butyl 2-acetylsulfanylacetate (CID 86001307) is tert-butyl 2-acetylsulfanylacetate.
What is the SMILES notation for tert-butyl 2-acetylsulfanylacetate?
The canonical SMILES for tert-butyl 2-acetylsulfanylacetate is CC(=O)SCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetylsulfanylacetate?
The InChIKey is YRSPTRUEGDMSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-6(9)12-5-7(10)11-8(2,3)4/h5H2,1-4H3.
What are the key properties of tert-butyl 2-acetylsulfanylacetate?
tert-butyl 2-acetylsulfanylacetate has a molecular weight of 190.26 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetylsulfanylacetate is sourced from PubChem (CID 86001307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).