diethyl 3-sulfanylidenepentanedioate

C9H14O4S — CID 533969

IUPACdiethyl 3-sulfanylidenepentanedioate
SMILESCCOC(=O)CC(=S)CC(=O)OCC
InChIInChI=1S/C9H14O4S/c1-3-12-8(10)5-7(14)6-9(11)13-4-2/h3-6H2,1-2H3
InChIKeyYNAUOBPPJOVKSB-UHFFFAOYSA-N
MW218.27 g/mol
LogP1.26
Rot. Bonds6

About diethyl 3-sulfanylidenepentanedioate

diethyl 3-sulfanylidenepentanedioate (PubChem CID 533969) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is diethyl 3-sulfanylidenepentanedioate.

Molecular Properties

Compound Namediethyl 3-sulfanylidenepentanedioate
PubChem CID533969
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Namediethyl 3-sulfanylidenepentanedioate
SMILESCCOC(=O)CC(=S)CC(=O)OCC
InChIInChI=1S/C9H14O4S/c1-3-12-8(10)5-7(14)6-9(11)13-4-2/h3-6H2,1-2H3
InChIKeyYNAUOBPPJOVKSB-UHFFFAOYSA-N
XLogP1.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze diethyl 3-sulfanylidenepentanedioate 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 diethyl 3-sulfanylidenepentanedioate?
The IUPAC name of diethyl 3-sulfanylidenepentanedioate (CID 533969) is diethyl 3-sulfanylidenepentanedioate.
What is the SMILES notation for diethyl 3-sulfanylidenepentanedioate?
The canonical SMILES for diethyl 3-sulfanylidenepentanedioate is CCOC(=O)CC(=S)CC(=O)OCC.
What is the InChIKey of diethyl 3-sulfanylidenepentanedioate?
The InChIKey is YNAUOBPPJOVKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-3-12-8(10)5-7(14)6-9(11)13-4-2/h3-6H2,1-2H3.
What are the key properties of diethyl 3-sulfanylidenepentanedioate?
diethyl 3-sulfanylidenepentanedioate has a molecular weight of 218.27 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-sulfanylidenepentanedioate is sourced from PubChem (CID 533969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).