tert-butyl 3-(2-methoxy-2-oxoethyl)sulfanylpropanoate

C10H18O4S — CID 54475486

IUPACtert-butyl 3-(2-methoxy-2-oxoethyl)sulfanylpropanoate
SMILESCOC(=O)CSCCC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O4S/c1-10(2,3)14-8(11)5-6-15-7-9(12)13-4/h5-7H2,1-4H3
InChIKeyXLGUTRVKZCCIPD-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.62
Rot. Bonds5

About tert-butyl 3-(2-methoxy-2-oxoethyl)sulfanylpropanoate

tert-butyl 3-(2-methoxy-2-oxoethyl)sulfanylpropanoate (PubChem CID 54475486) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is tert-butyl 3-(2-methoxy-2-oxoethyl)sulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-methoxy-2-oxoethyl)sulfanylpropanoate
PubChem CID54475486
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Nametert-butyl 3-(2-methoxy-2-oxoethyl)sulfanylpropanoate
SMILESCOC(=O)CSCCC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O4S/c1-10(2,3)14-8(11)5-6-15-7-9(12)13-4/h5-7H2,1-4H3
InChIKeyXLGUTRVKZCCIPD-UHFFFAOYSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methoxy-2-oxoethyl)sulfanylpropanoate?
The IUPAC name of tert-butyl 3-(2-methoxy-2-oxoethyl)sulfanylpropanoate (CID 54475486) is tert-butyl 3-(2-methoxy-2-oxoethyl)sulfanylpropanoate.
What is the SMILES notation for tert-butyl 3-(2-methoxy-2-oxoethyl)sulfanylpropanoate?
The canonical SMILES for tert-butyl 3-(2-methoxy-2-oxoethyl)sulfanylpropanoate is COC(=O)CSCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-methoxy-2-oxoethyl)sulfanylpropanoate?
The InChIKey is XLGUTRVKZCCIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-10(2,3)14-8(11)5-6-15-7-9(12)13-4/h5-7H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methoxy-2-oxoethyl)sulfanylpropanoate?
tert-butyl 3-(2-methoxy-2-oxoethyl)sulfanylpropanoate has a molecular weight of 234.32 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methoxy-2-oxoethyl)sulfanylpropanoate is sourced from PubChem (CID 54475486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).