dimethyl 2-ethylidene-1,3-dithiole-4,5-dicarboxylate

C9H10O4S2 — CID 10776826

IUPACdimethyl 2-ethylidene-1,3-dithiole-4,5-dicarboxylate
SMILESCC=C1SC(C(=O)OC)=C(C(=O)OC)S1
InChIInChI=1S/C9H10O4S2/c1-4-5-14-6(8(10)12-2)7(15-5)9(11)13-3/h4H,1-3H3
InChIKeyXNEMJUNSUCFVKM-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.89
Rot. Bonds2

About dimethyl 2-ethylidene-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-ethylidene-1,3-dithiole-4,5-dicarboxylate (PubChem CID 10776826) has the molecular formula C9H10O4S2 and a molecular weight of 246.31 g/mol. Its IUPAC name is dimethyl 2-ethylidene-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-ethylidene-1,3-dithiole-4,5-dicarboxylate
PubChem CID10776826
Molecular FormulaC9H10O4S2
Molecular Weight246.31 g/mol
Exact Mass246.00
IUPAC Namedimethyl 2-ethylidene-1,3-dithiole-4,5-dicarboxylate
SMILESCC=C1SC(C(=O)OC)=C(C(=O)OC)S1
InChIInChI=1S/C9H10O4S2/c1-4-5-14-6(8(10)12-2)7(15-5)9(11)13-3/h4H,1-3H3
InChIKeyXNEMJUNSUCFVKM-UHFFFAOYSA-N
XLogP1.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_one_A(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-ethylidene-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-ethylidene-1,3-dithiole-4,5-dicarboxylate (CID 10776826) is dimethyl 2-ethylidene-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-ethylidene-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-ethylidene-1,3-dithiole-4,5-dicarboxylate is CC=C1SC(C(=O)OC)=C(C(=O)OC)S1.
What is the InChIKey of dimethyl 2-ethylidene-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is XNEMJUNSUCFVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S2/c1-4-5-14-6(8(10)12-2)7(15-5)9(11)13-3/h4H,1-3H3.
What are the key properties of dimethyl 2-ethylidene-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-ethylidene-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 246.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethylidene-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 10776826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).