dimethyl 2-thiopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate

C12H10O4SSe2 — CID 14091569

IUPACdimethyl 2-thiopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[Se]C(=C2C=CSC=C2)[Se]1
InChIInChI=1S/C12H10O4SSe2/c1-15-10(13)8-9(11(14)16-2)19-12(18-8)7-3-5-17-6-4-7/h3-6H,1-2H3
InChIKeyHEAOCUJJRJCSTM-UHFFFAOYSA-N
MW408.20 g/mol
LogP0.95
Rot. Bonds2

About dimethyl 2-thiopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate

dimethyl 2-thiopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate (PubChem CID 14091569) has the molecular formula C12H10O4SSe2 and a molecular weight of 408.20 g/mol. Its IUPAC name is dimethyl 2-thiopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-thiopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate
PubChem CID14091569
Molecular FormulaC12H10O4SSe2
Molecular Weight408.20 g/mol
Exact Mass409.86
IUPAC Namedimethyl 2-thiopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[Se]C(=C2C=CSC=C2)[Se]1
InChIInChI=1S/C12H10O4SSe2/c1-15-10(13)8-9(11(14)16-2)19-12(18-8)7-3-5-17-6-4-7/h3-6H,1-2H3
InChIKeyHEAOCUJJRJCSTM-UHFFFAOYSA-N
XLogP0.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 2-thiopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate
CID 12381509
Dimethyl 2-selenopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate
CID 14091568
Dimethyl 2-selenopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate
CID 14091570

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-thiopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-thiopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate (CID 14091569) is dimethyl 2-thiopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-thiopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-thiopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)[Se]C(=C2C=CSC=C2)[Se]1.
What is the InChIKey of dimethyl 2-thiopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate?
The InChIKey is HEAOCUJJRJCSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4SSe2/c1-15-10(13)8-9(11(14)16-2)19-12(18-8)7-3-5-17-6-4-7/h3-6H,1-2H3.
What are the key properties of dimethyl 2-thiopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate?
dimethyl 2-thiopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate has a molecular weight of 408.20 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-thiopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate is sourced from PubChem (CID 14091569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).