dimethyl (8Z)-8,9-dimethyl-2,3,4,7-tetrahydro-1,5-dithionine-6,6-dicarboxylate

C13H20O4S2 — CID 3004985

IUPACdimethyl (8Z)-8,9-dimethyl-2,3,4,7-tetrahydro-1,5-dithionine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C(C)=C(/C)SCCCS1
InChIInChI=1S/C13H20O4S2/c1-9-8-13(11(14)16-3,12(15)17-4)19-7-5-6-18-10(9)2/h5-8H2,1-4H3/b10-9-
InChIKeyVPUNJGUYMDEJTM-KTKRTIGZSA-N
MW304.43 g/mol
LogP2.63
Rot. Bonds2

About dimethyl (8Z)-8,9-dimethyl-2,3,4,7-tetrahydro-1,5-dithionine-6,6-dicarboxylate

dimethyl (8Z)-8,9-dimethyl-2,3,4,7-tetrahydro-1,5-dithionine-6,6-dicarboxylate (PubChem CID 3004985) has the molecular formula C13H20O4S2 and a molecular weight of 304.43 g/mol. Its IUPAC name is dimethyl (8Z)-8,9-dimethyl-2,3,4,7-tetrahydro-1,5-dithionine-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (8Z)-8,9-dimethyl-2,3,4,7-tetrahydro-1,5-dithionine-6,6-dicarboxylate
PubChem CID3004985
Molecular FormulaC13H20O4S2
Molecular Weight304.43 g/mol
Exact Mass304.08
IUPAC Namedimethyl (8Z)-8,9-dimethyl-2,3,4,7-tetrahydro-1,5-dithionine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C(C)=C(/C)SCCCS1
InChIInChI=1S/C13H20O4S2/c1-9-8-13(11(14)16-3,12(15)17-4)19-7-5-6-18-10(9)2/h5-8H2,1-4H3/b10-9-
InChIKeyVPUNJGUYMDEJTM-KTKRTIGZSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (8Z)-8,9-dimethyl-2,3,4,7-tetrahydro-1,5-dithionine-6,6-dicarboxylate?
The IUPAC name of dimethyl (8Z)-8,9-dimethyl-2,3,4,7-tetrahydro-1,5-dithionine-6,6-dicarboxylate (CID 3004985) is dimethyl (8Z)-8,9-dimethyl-2,3,4,7-tetrahydro-1,5-dithionine-6,6-dicarboxylate.
What is the SMILES notation for dimethyl (8Z)-8,9-dimethyl-2,3,4,7-tetrahydro-1,5-dithionine-6,6-dicarboxylate?
The canonical SMILES for dimethyl (8Z)-8,9-dimethyl-2,3,4,7-tetrahydro-1,5-dithionine-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)C/C(C)=C(/C)SCCCS1.
What is the InChIKey of dimethyl (8Z)-8,9-dimethyl-2,3,4,7-tetrahydro-1,5-dithionine-6,6-dicarboxylate?
The InChIKey is VPUNJGUYMDEJTM-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H20O4S2/c1-9-8-13(11(14)16-3,12(15)17-4)19-7-5-6-18-10(9)2/h5-8H2,1-4H3/b10-9-.
What are the key properties of dimethyl (8Z)-8,9-dimethyl-2,3,4,7-tetrahydro-1,5-dithionine-6,6-dicarboxylate?
dimethyl (8Z)-8,9-dimethyl-2,3,4,7-tetrahydro-1,5-dithionine-6,6-dicarboxylate has a molecular weight of 304.43 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (8Z)-8,9-dimethyl-2,3,4,7-tetrahydro-1,5-dithionine-6,6-dicarboxylate is sourced from PubChem (CID 3004985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).