ethyl 2-(4-ethoxy-4-oxobutoxy)-3-methylsulfanylbenzoate

C16H22O5S — CID 18319529

IUPACethyl 2-(4-ethoxy-4-oxobutoxy)-3-methylsulfanylbenzoate
SMILESCCOC(=O)CCCOc1c(SC)cccc1C(=O)OCC
InChIInChI=1S/C16H22O5S/c1-4-19-14(17)10-7-11-21-15-12(16(18)20-5-2)8-6-9-13(15)22-3/h6,8-9H,4-5,7,10-11H2,1-3H3
InChIKeyRUGQRKGUNLWWOQ-UHFFFAOYSA-N
MW326.41 g/mol
LogP3.31
Rot. Bonds9

About ethyl 2-(4-ethoxy-4-oxobutoxy)-3-methylsulfanylbenzoate

ethyl 2-(4-ethoxy-4-oxobutoxy)-3-methylsulfanylbenzoate (PubChem CID 18319529) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is ethyl 2-(4-ethoxy-4-oxobutoxy)-3-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxy-4-oxobutoxy)-3-methylsulfanylbenzoate
PubChem CID18319529
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Nameethyl 2-(4-ethoxy-4-oxobutoxy)-3-methylsulfanylbenzoate
SMILESCCOC(=O)CCCOc1c(SC)cccc1C(=O)OCC
InChIInChI=1S/C16H22O5S/c1-4-19-14(17)10-7-11-21-15-12(16(18)20-5-2)8-6-9-13(15)22-3/h6,8-9H,4-5,7,10-11H2,1-3H3
InChIKeyRUGQRKGUNLWWOQ-UHFFFAOYSA-N
XLogP3.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 2-(4-ethoxy-4-oxobutoxy)-3-methylsulfanylbenzoate?
The IUPAC name of ethyl 2-(4-ethoxy-4-oxobutoxy)-3-methylsulfanylbenzoate (CID 18319529) is ethyl 2-(4-ethoxy-4-oxobutoxy)-3-methylsulfanylbenzoate.
What is the SMILES notation for ethyl 2-(4-ethoxy-4-oxobutoxy)-3-methylsulfanylbenzoate?
The canonical SMILES for ethyl 2-(4-ethoxy-4-oxobutoxy)-3-methylsulfanylbenzoate is CCOC(=O)CCCOc1c(SC)cccc1C(=O)OCC.
What is the InChIKey of ethyl 2-(4-ethoxy-4-oxobutoxy)-3-methylsulfanylbenzoate?
The InChIKey is RUGQRKGUNLWWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-4-19-14(17)10-7-11-21-15-12(16(18)20-5-2)8-6-9-13(15)22-3/h6,8-9H,4-5,7,10-11H2,1-3H3.
What are the key properties of ethyl 2-(4-ethoxy-4-oxobutoxy)-3-methylsulfanylbenzoate?
ethyl 2-(4-ethoxy-4-oxobutoxy)-3-methylsulfanylbenzoate has a molecular weight of 326.41 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxy-4-oxobutoxy)-3-methylsulfanylbenzoate is sourced from PubChem (CID 18319529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).