ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate

C15H20O4S — CID 134642317

IUPACethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate
SMILESCCOC(=O)CCc1ccc(C(=O)OCC)cc1SC
InChIInChI=1S/C15H20O4S/c1-4-18-14(16)9-8-11-6-7-12(10-13(11)20-3)15(17)19-5-2/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyLSXAWMIGZRHURN-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.08
Rot. Bonds7

About ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate

ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate (PubChem CID 134642317) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate
PubChem CID134642317
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Nameethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate
SMILESCCOC(=O)CCc1ccc(C(=O)OCC)cc1SC
InChIInChI=1S/C15H20O4S/c1-4-18-14(16)9-8-11-6-7-12(10-13(11)20-3)15(17)19-5-2/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyLSXAWMIGZRHURN-UHFFFAOYSA-N
XLogP3.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649107
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134643165
ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate
CID 134641119
ethyl 3-hydrazinyl-4-methylsulfanylbenzoate
CID 134642597
methyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134648996
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate
CID 14739655
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333
ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
CID 134644955
3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid
CID 134641089
ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate
CID 134645106

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate?
The IUPAC name of ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate (CID 134642317) is ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate.
What is the SMILES notation for ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate?
The canonical SMILES for ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate is CCOC(=O)CCc1ccc(C(=O)OCC)cc1SC.
What is the InChIKey of ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate?
The InChIKey is LSXAWMIGZRHURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-4-18-14(16)9-8-11-6-7-12(10-13(11)20-3)15(17)19-5-2/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate?
ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate has a molecular weight of 296.39 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate is sourced from PubChem (CID 134642317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).