dimethyl 2-methyl-1,3-thiaselenole-4,5-dicarboxylate

C8H10O4SSe — CID 10880506

IUPACdimethyl 2-methyl-1,3-thiaselenole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[Se]C(C)S1
InChIInChI=1S/C8H10O4SSe/c1-4-13-5(7(9)11-2)6(14-4)8(10)12-3/h4H,1-3H3
InChIKeySABZOKWEKUTHFI-UHFFFAOYSA-N
MW281.19 g/mol
LogP0.34
Rot. Bonds2

About dimethyl 2-methyl-1,3-thiaselenole-4,5-dicarboxylate

dimethyl 2-methyl-1,3-thiaselenole-4,5-dicarboxylate (PubChem CID 10880506) has the molecular formula C8H10O4SSe and a molecular weight of 281.19 g/mol. Its IUPAC name is dimethyl 2-methyl-1,3-thiaselenole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-methyl-1,3-thiaselenole-4,5-dicarboxylate
PubChem CID10880506
Molecular FormulaC8H10O4SSe
Molecular Weight281.19 g/mol
Exact Mass281.95
IUPAC Namedimethyl 2-methyl-1,3-thiaselenole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[Se]C(C)S1
InChIInChI=1S/C8H10O4SSe/c1-4-13-5(7(9)11-2)6(14-4)8(10)12-3/h4H,1-3H3
InChIKeySABZOKWEKUTHFI-UHFFFAOYSA-N
XLogP0.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-1,3-thiaselenole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-methyl-1,3-thiaselenole-4,5-dicarboxylate (CID 10880506) is dimethyl 2-methyl-1,3-thiaselenole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-methyl-1,3-thiaselenole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-methyl-1,3-thiaselenole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)[Se]C(C)S1.
What is the InChIKey of dimethyl 2-methyl-1,3-thiaselenole-4,5-dicarboxylate?
The InChIKey is SABZOKWEKUTHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4SSe/c1-4-13-5(7(9)11-2)6(14-4)8(10)12-3/h4H,1-3H3.
What are the key properties of dimethyl 2-methyl-1,3-thiaselenole-4,5-dicarboxylate?
dimethyl 2-methyl-1,3-thiaselenole-4,5-dicarboxylate has a molecular weight of 281.19 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-1,3-thiaselenole-4,5-dicarboxylate is sourced from PubChem (CID 10880506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).