ethyl 2-[(2-ethoxy-2-oxo-1-phenylethyl)disulfanyl]-2-phenylacetate

C20H22O4S2 — CID 88832084

IUPACethyl 2-[(2-ethoxy-2-oxo-1-phenylethyl)disulfanyl]-2-phenylacetate
SMILESCCOC(=O)C(SSC(C(=O)OCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O4S2/c1-3-23-19(21)17(15-11-7-5-8-12-15)25-26-18(20(22)24-4-2)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3
InChIKeyIRSNRZXQQYFDHJ-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.98
Rot. Bonds9

About ethyl 2-[(2-ethoxy-2-oxo-1-phenylethyl)disulfanyl]-2-phenylacetate

ethyl 2-[(2-ethoxy-2-oxo-1-phenylethyl)disulfanyl]-2-phenylacetate (PubChem CID 88832084) has the molecular formula C20H22O4S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxo-1-phenylethyl)disulfanyl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxo-1-phenylethyl)disulfanyl]-2-phenylacetate
PubChem CID88832084
Molecular FormulaC20H22O4S2
Molecular Weight390.53 g/mol
Exact Mass390.10
IUPAC Nameethyl 2-[(2-ethoxy-2-oxo-1-phenylethyl)disulfanyl]-2-phenylacetate
SMILESCCOC(=O)C(SSC(C(=O)OCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O4S2/c1-3-23-19(21)17(15-11-7-5-8-12-15)25-26-18(20(22)24-4-2)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3
InChIKeyIRSNRZXQQYFDHJ-UHFFFAOYSA-N
XLogP4.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2-ethoxy-2-oxo-1-phenylethyl)disulfanyl]-2-phenylacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxo-1-phenylethyl)disulfanyl]-2-phenylacetate?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxo-1-phenylethyl)disulfanyl]-2-phenylacetate (CID 88832084) is ethyl 2-[(2-ethoxy-2-oxo-1-phenylethyl)disulfanyl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxo-1-phenylethyl)disulfanyl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxo-1-phenylethyl)disulfanyl]-2-phenylacetate is CCOC(=O)C(SSC(C(=O)OCC)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxo-1-phenylethyl)disulfanyl]-2-phenylacetate?
The InChIKey is IRSNRZXQQYFDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S2/c1-3-23-19(21)17(15-11-7-5-8-12-15)25-26-18(20(22)24-4-2)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[(2-ethoxy-2-oxo-1-phenylethyl)disulfanyl]-2-phenylacetate?
ethyl 2-[(2-ethoxy-2-oxo-1-phenylethyl)disulfanyl]-2-phenylacetate has a molecular weight of 390.53 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxo-1-phenylethyl)disulfanyl]-2-phenylacetate is sourced from PubChem (CID 88832084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).