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

C8H10O5S2 — CID 613082

IUPACdimethyl 2-methoxy-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(OC)S1
InChIInChI=1S/C8H10O5S2/c1-11-6(9)4-5(7(10)12-2)15-8(13-3)14-4/h8H,1-3H3
InChIKeyROAWCSRWRQYAPD-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.95
Rot. Bonds3

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

dimethyl 2-methoxy-1,3-dithiole-4,5-dicarboxylate (PubChem CID 613082) has the molecular formula C8H10O5S2 and a molecular weight of 250.30 g/mol. Its IUPAC name is dimethyl 2-methoxy-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-methoxy-1,3-dithiole-4,5-dicarboxylate
PubChem CID613082
Molecular FormulaC8H10O5S2
Molecular Weight250.30 g/mol
Exact Mass250.00
IUPAC Namedimethyl 2-methoxy-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(OC)S1
InChIInChI=1S/C8H10O5S2/c1-11-6(9)4-5(7(10)12-2)15-8(13-3)14-4/h8H,1-3H3
InChIKeyROAWCSRWRQYAPD-UHFFFAOYSA-N
XLogP0.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate
CID 547914
4,5-dimethyl 2-[bis(methoxycarbonyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate
CID 10741581
2-Oxo-4,5-bis(methoxycarbonyl)-1,3-dithiole
CID 10900557
Dimethyl 2-fluorosulfonyloxy-2-methylsulfanyl-1,3-dithiole-4,5-dicarboxylate
CID 135052672
Tetramethyl 1,4-dithiine-2,3,5,6-tetracarboxylate
CID 13308073
Dimethyl 2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiine-5,6-dicarboxylate
CID 14941678
4,5-Dicarbomethoxy-1,3-dithiole
CID 12485891
Diethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate
CID 12787033
Dimethyl 2-methylidene-1,3-dithiole-4,5-dicarboxylate
CID 10657202
Dimethyl 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11015141
Dimethyl 5,6-dihydro-1,4-dithiin-2,3-dicarboxylate
CID 14568551
[5-(Acetyloxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methyl acetate
CID 134890824

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methoxy-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-methoxy-1,3-dithiole-4,5-dicarboxylate (CID 613082) is dimethyl 2-methoxy-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-methoxy-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-methoxy-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(OC)S1.
What is the InChIKey of dimethyl 2-methoxy-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is ROAWCSRWRQYAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5S2/c1-11-6(9)4-5(7(10)12-2)15-8(13-3)14-4/h8H,1-3H3.
What are the key properties of dimethyl 2-methoxy-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-methoxy-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 250.30 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methoxy-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 613082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).