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

C14H18O4S — CID 134641119

IUPACethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate
SMILESCCOC(=O)CCc1cc(C(=O)OCC)ccc1S
InChIInChI=1S/C14H18O4S/c1-3-17-13(15)8-6-10-9-11(5-7-12(10)19)14(16)18-4-2/h5,7,9,19H,3-4,6,8H2,1-2H3
InChIKeyFUUIIUYSQPMDCV-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.65
Rot. Bonds6

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

ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate (PubChem CID 134641119) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate
PubChem CID134641119
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Nameethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate
SMILESCCOC(=O)CCc1cc(C(=O)OCC)ccc1S
InChIInChI=1S/C14H18O4S/c1-3-17-13(15)8-6-10-9-11(5-7-12(10)19)14(16)18-4-2/h5,7,9,19H,3-4,6,8H2,1-2H3
InChIKeyFUUIIUYSQPMDCV-UHFFFAOYSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate 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 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134643165
ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649107
ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate
CID 134642317
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate
CID 14739655
methyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134648996
ethyl 4-hydrazinyl-3-sulfanylbenzoate
CID 131053628
ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
CID 134644955
ethyl 4-(3-chloropropyl)-3-sulfanylbenzoate
CID 134642626
ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 2-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641178
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate?
The IUPAC name of ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate (CID 134641119) is ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate.
What is the SMILES notation for ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate?
The canonical SMILES for ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate is CCOC(=O)CCc1cc(C(=O)OCC)ccc1S.
What is the InChIKey of ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate?
The InChIKey is FUUIIUYSQPMDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-3-17-13(15)8-6-10-9-11(5-7-12(10)19)14(16)18-4-2/h5,7,9,19H,3-4,6,8H2,1-2H3.
What are the key properties of ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate?
ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate has a molecular weight of 282.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate is sourced from PubChem (CID 134641119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).