dimethyl 2-(2-methoxyethyl)-1,3-dithiole-4,5-dicarboxylate

C10H14O5S2 — CID 141197241

IUPACdimethyl 2-(2-methoxyethyl)-1,3-dithiole-4,5-dicarboxylate
SMILESCOCCC1SC(C(=O)OC)=C(C(=O)OC)S1
InChIInChI=1S/C10H14O5S2/c1-13-5-4-6-16-7(9(11)14-2)8(17-6)10(12)15-3/h6H,4-5H2,1-3H3
InChIKeyXHOBDBUHFWJPKW-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.39
Rot. Bonds5

About dimethyl 2-(2-methoxyethyl)-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-(2-methoxyethyl)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 141197241) has the molecular formula C10H14O5S2 and a molecular weight of 278.35 g/mol. Its IUPAC name is dimethyl 2-(2-methoxyethyl)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2-methoxyethyl)-1,3-dithiole-4,5-dicarboxylate
PubChem CID141197241
Molecular FormulaC10H14O5S2
Molecular Weight278.35 g/mol
Exact Mass278.03
IUPAC Namedimethyl 2-(2-methoxyethyl)-1,3-dithiole-4,5-dicarboxylate
SMILESCOCCC1SC(C(=O)OC)=C(C(=O)OC)S1
InChIInChI=1S/C10H14O5S2/c1-13-5-4-6-16-7(9(11)14-2)8(17-6)10(12)15-3/h6H,4-5H2,1-3H3
InChIKeyXHOBDBUHFWJPKW-UHFFFAOYSA-N
XLogP1.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methoxyethyl)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(2-methoxyethyl)-1,3-dithiole-4,5-dicarboxylate (CID 141197241) is dimethyl 2-(2-methoxyethyl)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2-methoxyethyl)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(2-methoxyethyl)-1,3-dithiole-4,5-dicarboxylate is COCCC1SC(C(=O)OC)=C(C(=O)OC)S1.
What is the InChIKey of dimethyl 2-(2-methoxyethyl)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is XHOBDBUHFWJPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S2/c1-13-5-4-6-16-7(9(11)14-2)8(17-6)10(12)15-3/h6H,4-5H2,1-3H3.
What are the key properties of dimethyl 2-(2-methoxyethyl)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(2-methoxyethyl)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methoxyethyl)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 141197241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).