ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)acetate

C9H12O2S2 — CID 14245465

IUPACethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)acetate
SMILESCCOC(=O)C=C1SC(C)=C(C)S1
InChIInChI=1S/C9H12O2S2/c1-4-11-8(10)5-9-12-6(2)7(3)13-9/h5H,4H2,1-3H3
InChIKeyJJFLZCMIUUHDOY-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.12
Rot. Bonds2

About ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)acetate

ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)acetate (PubChem CID 14245465) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)acetate
PubChem CID14245465
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Nameethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)acetate
SMILESCCOC(=O)C=C1SC(C)=C(C)S1
InChIInChI=1S/C9H12O2S2/c1-4-11-8(10)5-9-12-6(2)7(3)13-9/h5H,4H2,1-3H3
InChIKeyJJFLZCMIUUHDOY-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)acetate?
The IUPAC name of ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)acetate (CID 14245465) is ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)acetate.
What is the SMILES notation for ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)acetate?
The canonical SMILES for ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)acetate is CCOC(=O)C=C1SC(C)=C(C)S1.
What is the InChIKey of ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)acetate?
The InChIKey is JJFLZCMIUUHDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S2/c1-4-11-8(10)5-9-12-6(2)7(3)13-9/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)acetate?
ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)acetate has a molecular weight of 216.33 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)acetate is sourced from PubChem (CID 14245465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).