dimethyl 2-selenopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate

C12H10O4S2Se — CID 14091568

IUPACdimethyl 2-selenopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2C=C[Se]C=C2)S1
InChIInChI=1S/C12H10O4S2Se/c1-15-10(13)8-9(11(14)16-2)18-12(17-8)7-3-5-19-6-4-7/h3-6H,1-2H3
InChIKeyWPLXOTQWXRUZIU-UHFFFAOYSA-N
MW361.30 g/mol
LogP1.98
Rot. Bonds2

About dimethyl 2-selenopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-selenopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate (PubChem CID 14091568) has the molecular formula C12H10O4S2Se and a molecular weight of 361.30 g/mol. Its IUPAC name is dimethyl 2-selenopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-selenopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate
PubChem CID14091568
Molecular FormulaC12H10O4S2Se
Molecular Weight361.30 g/mol
Exact Mass361.92
IUPAC Namedimethyl 2-selenopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2C=C[Se]C=C2)S1
InChIInChI=1S/C12H10O4S2Se/c1-15-10(13)8-9(11(14)16-2)18-12(17-8)7-3-5-19-6-4-7/h3-6H,1-2H3
InChIKeyWPLXOTQWXRUZIU-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 2-[3-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 10875992
Dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11115058
Dimethyl 2-[2-(1,3-diselenol-2-ylidene)-3-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11762416
[2-[4,5-Bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1-methoxybut-3-enylidene]tungsten;carbon monoxide
CID 11411025
[2-[4,5-Bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1-methoxybut-3-enylidene]tungsten
CID 11411026
Dimethyl 2-thiopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate
CID 12381509
Dimethyl 2-thiopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate
CID 14091569
Dimethyl 2-selenopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate
CID 14091570
Dimethyl 2-pyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate
CID 101577777

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-selenopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-selenopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate (CID 14091568) is dimethyl 2-selenopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-selenopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-selenopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2C=C[Se]C=C2)S1.
What is the InChIKey of dimethyl 2-selenopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is WPLXOTQWXRUZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S2Se/c1-15-10(13)8-9(11(14)16-2)18-12(17-8)7-3-5-19-6-4-7/h3-6H,1-2H3.
What are the key properties of dimethyl 2-selenopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-selenopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 361.30 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-selenopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 14091568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).