tetramethyl 1,4-dithiine-2,3,5,6-tetracarboxylate

C12H12O8S2 — CID 13308073

IUPACtetramethyl 1,4-dithiine-2,3,5,6-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(C(=O)OC)=C(C(=O)OC)S1
InChIInChI=1S/C12H12O8S2/c1-17-9(13)5-6(10(14)18-2)22-8(12(16)20-4)7(21-5)11(15)19-3/h1-4H3
InChIKeyGEJALPRNRWAASI-UHFFFAOYSA-N
MW348.35 g/mol
LogP0.58
Rot. Bonds4

About tetramethyl 1,4-dithiine-2,3,5,6-tetracarboxylate

tetramethyl 1,4-dithiine-2,3,5,6-tetracarboxylate (PubChem CID 13308073) has the molecular formula C12H12O8S2 and a molecular weight of 348.35 g/mol. Its IUPAC name is tetramethyl 1,4-dithiine-2,3,5,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1,4-dithiine-2,3,5,6-tetracarboxylate
PubChem CID13308073
Molecular FormulaC12H12O8S2
Molecular Weight348.35 g/mol
Exact Mass348.00
IUPAC Nametetramethyl 1,4-dithiine-2,3,5,6-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(C(=O)OC)=C(C(=O)OC)S1
InChIInChI=1S/C12H12O8S2/c1-17-9(13)5-6(10(14)18-2)22-8(12(16)20-4)7(21-5)11(15)19-3/h1-4H3
InChIKeyGEJALPRNRWAASI-UHFFFAOYSA-N
XLogP0.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethyl 2-[bis(methoxycarbonyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate
CID 10741581
Dimethyl 5,6-dihydro-1,4-dithiin-2,3-dicarboxylate
CID 14568551
5,6-Dihydro-2-methyl-3-methoxycarbonyl-1,4-dithiiin
CID 548118
Dimethyl 2-methoxy-1,3-dithiole-4,5-dicarboxylate
CID 613082
dimethyl (Z)-2,3-bis(methylsulfanyl)but-2-enedioate
CID 15914358
dimethyl (E)-2,3-bis(methylsulfanyl)but-2-enedioate
CID 15914359
Dimethyl 2,3-bis(methylsulfanyl)but-2-enedioate
CID 54027121
Diethyl 5,6-dihydro-1,4-dithiine-2,3-dicarboxylate
CID 66764555
dimethyl (E)-2-methylsulfanyl-3-sulfanylbut-2-enedioate
CID 6313955
Dimethyl 2-ethoxy-2,3-dihydro-1,4-dithiine-5,6-dicarboxylate
CID 10564551
tetramethyl (3Z,7Z)-1,2,5,6-tetrathiocine-3,4,7,8-tetracarboxylate
CID 10669366
dimethyl (Z)-2-methylsulfanyl-3-sulfanylbut-2-enedioate
CID 15819640

Frequently Asked Questions

What is the IUPAC name of tetramethyl 1,4-dithiine-2,3,5,6-tetracarboxylate?
The IUPAC name of tetramethyl 1,4-dithiine-2,3,5,6-tetracarboxylate (CID 13308073) is tetramethyl 1,4-dithiine-2,3,5,6-tetracarboxylate.
What is the SMILES notation for tetramethyl 1,4-dithiine-2,3,5,6-tetracarboxylate?
The canonical SMILES for tetramethyl 1,4-dithiine-2,3,5,6-tetracarboxylate is COC(=O)C1=C(C(=O)OC)SC(C(=O)OC)=C(C(=O)OC)S1.
What is the InChIKey of tetramethyl 1,4-dithiine-2,3,5,6-tetracarboxylate?
The InChIKey is GEJALPRNRWAASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O8S2/c1-17-9(13)5-6(10(14)18-2)22-8(12(16)20-4)7(21-5)11(15)19-3/h1-4H3.
What are the key properties of tetramethyl 1,4-dithiine-2,3,5,6-tetracarboxylate?
tetramethyl 1,4-dithiine-2,3,5,6-tetracarboxylate has a molecular weight of 348.35 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1,4-dithiine-2,3,5,6-tetracarboxylate is sourced from PubChem (CID 13308073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).