ethyl (2E)-5-methyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate

C11H12O2S4 — CID 5373695

IUPACethyl (2E)-5-methyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)C1=C(C)S/C(=C2/SC=C(C)S2)S1
InChIInChI=1S/C11H12O2S4/c1-4-13-9(12)8-7(3)16-11(17-8)10-14-5-6(2)15-10/h5H,4H2,1-3H3/b11-10+
InChIKeyBQYVJTDKZHMYMA-ZHACJKMWSA-N
MW304.48 g/mol
LogP4.73
Rot. Bonds2

About ethyl (2E)-5-methyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate

ethyl (2E)-5-methyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate (PubChem CID 5373695) has the molecular formula C11H12O2S4 and a molecular weight of 304.48 g/mol. Its IUPAC name is ethyl (2E)-5-methyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-5-methyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
PubChem CID5373695
Molecular FormulaC11H12O2S4
Molecular Weight304.48 g/mol
Exact Mass303.97
IUPAC Nameethyl (2E)-5-methyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)C1=C(C)S/C(=C2/SC=C(C)S2)S1
InChIInChI=1S/C11H12O2S4/c1-4-13-9(12)8-7(3)16-11(17-8)10-14-5-6(2)15-10/h5H,4H2,1-3H3/b11-10+
InChIKeyBQYVJTDKZHMYMA-ZHACJKMWSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-methyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The IUPAC name of ethyl (2E)-5-methyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate (CID 5373695) is ethyl (2E)-5-methyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate.
What is the SMILES notation for ethyl (2E)-5-methyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The canonical SMILES for ethyl (2E)-5-methyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate is CCOC(=O)C1=C(C)S/C(=C2/SC=C(C)S2)S1.
What is the InChIKey of ethyl (2E)-5-methyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The InChIKey is BQYVJTDKZHMYMA-ZHACJKMWSA-N. The full InChI is InChI=1S/C11H12O2S4/c1-4-13-9(12)8-7(3)16-11(17-8)10-14-5-6(2)15-10/h5H,4H2,1-3H3/b11-10+.
What are the key properties of ethyl (2E)-5-methyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
ethyl (2E)-5-methyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate has a molecular weight of 304.48 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-5-methyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 5373695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).