tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate

C14H18O4S — CID 10356421

IUPACtert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate
SMILESCC(=O)Oc1ccc(SCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H18O4S/c1-10(15)17-11-5-7-12(8-6-11)19-9-13(16)18-14(2,3)4/h5-8H,9H2,1-4H3
InChIKeyXZLKPRFIRJEHAO-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate

tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate (PubChem CID 10356421) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate
PubChem CID10356421
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Nametert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate
SMILESCC(=O)Oc1ccc(SCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H18O4S/c1-10(15)17-11-5-7-12(8-6-11)19-9-13(16)18-14(2,3)4/h5-8H,9H2,1-4H3
InChIKeyXZLKPRFIRJEHAO-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate (CID 10356421) is tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate is CC(=O)Oc1ccc(SCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate?
The InChIKey is XZLKPRFIRJEHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-10(15)17-11-5-7-12(8-6-11)19-9-13(16)18-14(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate?
tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate has a molecular weight of 282.36 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate is sourced from PubChem (CID 10356421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).