ethyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate

C8H10O4S3 — CID 14230905

IUPACethyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate
SMILESCCOC(=O)C(=C1SC=CS1)S(C)(=O)=O
InChIInChI=1S/C8H10O4S3/c1-3-12-7(9)6(15(2,10)11)8-13-4-5-14-8/h4-5H,3H2,1-2H3
InChIKeyYJJZKLHNGZNURT-UHFFFAOYSA-N
MW266.36 g/mol
LogP1.71
Rot. Bonds3

About ethyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate

ethyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate (PubChem CID 14230905) has the molecular formula C8H10O4S3 and a molecular weight of 266.36 g/mol. Its IUPAC name is ethyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate.

Molecular Properties

Compound Nameethyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate
PubChem CID14230905
Molecular FormulaC8H10O4S3
Molecular Weight266.36 g/mol
Exact Mass265.97
IUPAC Nameethyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate
SMILESCCOC(=O)C(=C1SC=CS1)S(C)(=O)=O
InChIInChI=1S/C8H10O4S3/c1-3-12-7(9)6(15(2,10)11)8-13-4-5-14-8/h4-5H,3H2,1-2H3
InChIKeyYJJZKLHNGZNURT-UHFFFAOYSA-N
XLogP1.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate 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-dithiol-2-ylidene)-2-methylsulfonylacetate?
The IUPAC name of ethyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate (CID 14230905) is ethyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate.
What is the SMILES notation for ethyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate?
The canonical SMILES for ethyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate is CCOC(=O)C(=C1SC=CS1)S(C)(=O)=O.
What is the InChIKey of ethyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate?
The InChIKey is YJJZKLHNGZNURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S3/c1-3-12-7(9)6(15(2,10)11)8-13-4-5-14-8/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate?
ethyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate has a molecular weight of 266.36 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate is sourced from PubChem (CID 14230905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).