ethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate

C9H9NO2S2 — CID 54486361

IUPACethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate
SMILESCCOC(=O)C(C#N)=C1SC=C(C)S1
InChIInChI=1S/C9H9NO2S2/c1-3-12-8(11)7(4-10)9-13-5-6(2)14-9/h5H,3H2,1-2H3
InChIKeyXSPBQDLCACHMSD-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.63
Rot. Bonds2

About ethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate

ethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate (PubChem CID 54486361) has the molecular formula C9H9NO2S2 and a molecular weight of 227.31 g/mol. Its IUPAC name is ethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate
PubChem CID54486361
Molecular FormulaC9H9NO2S2
Molecular Weight227.31 g/mol
Exact Mass227.01
IUPAC Nameethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate
SMILESCCOC(=O)C(C#N)=C1SC=C(C)S1
InChIInChI=1S/C9H9NO2S2/c1-3-12-8(11)7(4-10)9-13-5-6(2)14-9/h5H,3H2,1-2H3
InChIKeyXSPBQDLCACHMSD-UHFFFAOYSA-N
XLogP2.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate?
The IUPAC name of ethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate (CID 54486361) is ethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate?
The canonical SMILES for ethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate is CCOC(=O)C(C#N)=C1SC=C(C)S1.
What is the InChIKey of ethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate?
The InChIKey is XSPBQDLCACHMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S2/c1-3-12-8(11)7(4-10)9-13-5-6(2)14-9/h5H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate?
ethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate has a molecular weight of 227.31 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate is sourced from PubChem (CID 54486361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).