(1,3-dimethylimidazol-1-ium-2-yl)-sulfanylidenemethaneselenolate

C6H8N2SSe — CID 101083679

IUPAC(1,3-dimethylimidazol-1-ium-2-yl)-sulfanylidenemethaneselenolate
SMILESCn1cc[n+](C)c1C(=S)[Se-]
InChIInChI=1S/C6H8N2SSe/c1-7-3-4-8(2)5(7)6(9)10/h3-4H,1-2H3
InChIKeySYFAEEGHXTXMPG-UHFFFAOYSA-N
MW219.17 g/mol
LogP-0.31
Rot. Bonds1

About (1,3-dimethylimidazol-1-ium-2-yl)-sulfanylidenemethaneselenolate

(1,3-dimethylimidazol-1-ium-2-yl)-sulfanylidenemethaneselenolate (PubChem CID 101083679) has the molecular formula C6H8N2SSe and a molecular weight of 219.17 g/mol. Its IUPAC name is (1,3-dimethylimidazol-1-ium-2-yl)-sulfanylidenemethaneselenolate.

Molecular Properties

Compound Name(1,3-dimethylimidazol-1-ium-2-yl)-sulfanylidenemethaneselenolate
PubChem CID101083679
Molecular FormulaC6H8N2SSe
Molecular Weight219.17 g/mol
Exact Mass219.96
IUPAC Name(1,3-dimethylimidazol-1-ium-2-yl)-sulfanylidenemethaneselenolate
SMILESCn1cc[n+](C)c1C(=S)[Se-]
InChIInChI=1S/C6H8N2SSe/c1-7-3-4-8(2)5(7)6(9)10/h3-4H,1-2H3
InChIKeySYFAEEGHXTXMPG-UHFFFAOYSA-N
XLogP-0.31
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.17
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dichlorophenyl)-1,3-dimethylimidazol-1-ium-2-carboximidothioate
CID 24766598
1,2,3-trimethylimidazol-1-ium
CID 158300454
2-iodo-1,3-dimethylimidazol-1-ium
CID 12009773
2-chloro-1,3-dimethylimidazol-1-ium chloride
CID 11126651
(2-bromophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)methanone
CID 171393469
N-cyclopentyl-1,3-dimethylimidazol-1-ium-2-carboximidate
CID 138726009
N-benzyl-1-(1,3-dimethylimidazol-1-ium-2-yl)ethanimine
CID 166839762
bis[(1,3-dimethylimidazol-1-ium-2-yl)oxy]-oxophosphanium
CID 123665986
2-ethynyl-1,3-dimethylimidazol-1-ium
CID 101471663
ethane;methyl 1,3-dimethyl-N-(4-propan-2-ylphenyl)imidazol-1-ium-2-carboximidate
CID 142281173
2-fluoro-1,3-dimethylimidazol-1-ium;hexafluorophosphate;hydrochloride
CID 175136521
4-carboxybenzoate;1,3-dimethylimidazol-1-ium;1,3-dimethylimidazol-1-ium-2-carboxylate;methane;terephthalic acid
CID 161444150

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)-sulfanylidenemethaneselenolate?
The IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)-sulfanylidenemethaneselenolate (CID 101083679) is (1,3-dimethylimidazol-1-ium-2-yl)-sulfanylidenemethaneselenolate.
What is the SMILES notation for (1,3-dimethylimidazol-1-ium-2-yl)-sulfanylidenemethaneselenolate?
The canonical SMILES for (1,3-dimethylimidazol-1-ium-2-yl)-sulfanylidenemethaneselenolate is Cn1cc[n+](C)c1C(=S)[Se-].
What is the InChIKey of (1,3-dimethylimidazol-1-ium-2-yl)-sulfanylidenemethaneselenolate?
The InChIKey is SYFAEEGHXTXMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2SSe/c1-7-3-4-8(2)5(7)6(9)10/h3-4H,1-2H3.
What are the key properties of (1,3-dimethylimidazol-1-ium-2-yl)-sulfanylidenemethaneselenolate?
(1,3-dimethylimidazol-1-ium-2-yl)-sulfanylidenemethaneselenolate has a molecular weight of 219.17 g/mol, XLogP of -0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylimidazol-1-ium-2-yl)-sulfanylidenemethaneselenolate is sourced from PubChem (CID 101083679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).