ethyl 2-(1,3-dithiolan-2-ylidene)-3-(2-fluorophenyl)-3-oxopropanoate

C14H13FO3S2 — CID 135002640

IUPACethyl 2-(1,3-dithiolan-2-ylidene)-3-(2-fluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1F)=C1SCCS1
InChIInChI=1S/C14H13FO3S2/c1-2-18-13(17)11(14-19-7-8-20-14)12(16)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3
InChIKeySMOGYWRERNIBTF-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.26
Rot. Bonds4

About ethyl 2-(1,3-dithiolan-2-ylidene)-3-(2-fluorophenyl)-3-oxopropanoate

ethyl 2-(1,3-dithiolan-2-ylidene)-3-(2-fluorophenyl)-3-oxopropanoate (PubChem CID 135002640) has the molecular formula C14H13FO3S2 and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 2-(1,3-dithiolan-2-ylidene)-3-(2-fluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-dithiolan-2-ylidene)-3-(2-fluorophenyl)-3-oxopropanoate
PubChem CID135002640
Molecular FormulaC14H13FO3S2
Molecular Weight312.39 g/mol
Exact Mass312.03
IUPAC Nameethyl 2-(1,3-dithiolan-2-ylidene)-3-(2-fluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1F)=C1SCCS1
InChIInChI=1S/C14H13FO3S2/c1-2-18-13(17)11(14-19-7-8-20-14)12(16)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3
InChIKeySMOGYWRERNIBTF-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 2-(1,3-dithiolan-2-ylidene)-3-(2-fluorophenyl)-3-oxopropanoate 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-(1,3-dithiolan-2-ylidene)-3-(2-fluorophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(1,3-dithiolan-2-ylidene)-3-(2-fluorophenyl)-3-oxopropanoate (CID 135002640) is ethyl 2-(1,3-dithiolan-2-ylidene)-3-(2-fluorophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(1,3-dithiolan-2-ylidene)-3-(2-fluorophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(1,3-dithiolan-2-ylidene)-3-(2-fluorophenyl)-3-oxopropanoate is CCOC(=O)C(C(=O)c1ccccc1F)=C1SCCS1.
What is the InChIKey of ethyl 2-(1,3-dithiolan-2-ylidene)-3-(2-fluorophenyl)-3-oxopropanoate?
The InChIKey is SMOGYWRERNIBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FO3S2/c1-2-18-13(17)11(14-19-7-8-20-14)12(16)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 2-(1,3-dithiolan-2-ylidene)-3-(2-fluorophenyl)-3-oxopropanoate?
ethyl 2-(1,3-dithiolan-2-ylidene)-3-(2-fluorophenyl)-3-oxopropanoate has a molecular weight of 312.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dithiolan-2-ylidene)-3-(2-fluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 135002640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).