tert-butyl 3-(2-ethylsulfanylethoxy)propanoate

C11H22O3S — CID 14833092

IUPACtert-butyl 3-(2-ethylsulfanylethoxy)propanoate
SMILESCCSCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C11H22O3S/c1-5-15-9-8-13-7-6-10(12)14-11(2,3)4/h5-9H2,1-4H3
InChIKeyRQUKSLKDPWEFEX-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.49
Rot. Bonds7

About tert-butyl 3-(2-ethylsulfanylethoxy)propanoate

tert-butyl 3-(2-ethylsulfanylethoxy)propanoate (PubChem CID 14833092) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is tert-butyl 3-(2-ethylsulfanylethoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-ethylsulfanylethoxy)propanoate
PubChem CID14833092
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Nametert-butyl 3-(2-ethylsulfanylethoxy)propanoate
SMILESCCSCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C11H22O3S/c1-5-15-9-8-13-7-6-10(12)14-11(2,3)4/h5-9H2,1-4H3
InChIKeyRQUKSLKDPWEFEX-UHFFFAOYSA-N
XLogP2.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethylsulfanylethoxy)propanoate?
The IUPAC name of tert-butyl 3-(2-ethylsulfanylethoxy)propanoate (CID 14833092) is tert-butyl 3-(2-ethylsulfanylethoxy)propanoate.
What is the SMILES notation for tert-butyl 3-(2-ethylsulfanylethoxy)propanoate?
The canonical SMILES for tert-butyl 3-(2-ethylsulfanylethoxy)propanoate is CCSCCOCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-ethylsulfanylethoxy)propanoate?
The InChIKey is RQUKSLKDPWEFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-5-15-9-8-13-7-6-10(12)14-11(2,3)4/h5-9H2,1-4H3.
What are the key properties of tert-butyl 3-(2-ethylsulfanylethoxy)propanoate?
tert-butyl 3-(2-ethylsulfanylethoxy)propanoate has a molecular weight of 234.36 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-ethylsulfanylethoxy)propanoate is sourced from PubChem (CID 14833092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).