dibenzyltin(2+);bis(2,5-dioxopyrrolidine-1-carbodithioate)

C24H22N2O4S4Sn — CID 15970013

IUPACdibenzyltin(2+);bis(2,5-dioxopyrrolidine-1-carbodithioate)
SMILESO=C1CCC(=O)N1C(=S)[S-].O=C1CCC(=O)N1C(=S)[S-].c1ccc(C[Sn+2]Cc2ccccc2)cc1
InChIInChI=1S/2C7H7.2C5H5NO2S2.Sn/c2*1-7-5-3-2-4-6-7;2*7-3-1-2-4(8)6(3)5(9)10;/h2*2-6H,1H2;2*1-2H2,(H,9,10);/q;;;;+2/p-2
InChIKeyVHLWNLQUPQYVQH-UHFFFAOYSA-L
MW649.43 g/mol
LogP3.03
Rot. Bonds4

About dibenzyltin(2+);bis(2,5-dioxopyrrolidine-1-carbodithioate)

dibenzyltin(2+);bis(2,5-dioxopyrrolidine-1-carbodithioate) (PubChem CID 15970013) has the molecular formula C24H22N2O4S4Sn and a molecular weight of 649.43 g/mol. Its IUPAC name is dibenzyltin(2+);bis(2,5-dioxopyrrolidine-1-carbodithioate).

Molecular Properties

Compound Namedibenzyltin(2+);bis(2,5-dioxopyrrolidine-1-carbodithioate)
PubChem CID15970013
Molecular FormulaC24H22N2O4S4Sn
Molecular Weight649.43 g/mol
Exact Mass649.95
IUPAC Namedibenzyltin(2+);bis(2,5-dioxopyrrolidine-1-carbodithioate)
SMILESO=C1CCC(=O)N1C(=S)[S-].O=C1CCC(=O)N1C(=S)[S-].c1ccc(C[Sn+2]Cc2ccccc2)cc1
InChIInChI=1S/2C7H7.2C5H5NO2S2.Sn/c2*1-7-5-3-2-4-6-7;2*7-3-1-2-4(8)6(3)5(9)10;/h2*2-6H,1H2;2*1-2H2,(H,9,10);/q;;;;+2/p-2
InChIKeyVHLWNLQUPQYVQH-UHFFFAOYSA-L
XLogP3.03
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3,3,4,4-tetradeuteriopyrrolidine-2,5-dione
CID 171688557
1-(benzenecarbonothioyl)piperidine-2,6-dione
CID 121008611
dibenzyltin(2+);(Z)-2,3-dimethylbut-2-enedioate
CID 22463063
2,5-dioxopyrrolidine-1-carbodithioic acid
CID 10552626
1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 2187415
(2,5-dioxopyrrolidin-1-yl) 2-phenylethyl carbonate
CID 15927737
1,5-dibenzyl-3,4-dihydropyridin-2-one
CID 24938872
benzyl-bis[(2,5-dioxopyrrolidin-1-yl)methyl]azanium
CID 4186806
4-(benzenecarbonothioyl)morpholine-3,5-dione
CID 165356113
1-(4-phenylbenzoyl)pyrrolidine-2,5-dione
CID 170985681
2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
1-methyl-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide
CID 24540154

Frequently Asked Questions

What is the IUPAC name of dibenzyltin(2+);bis(2,5-dioxopyrrolidine-1-carbodithioate)?
The IUPAC name of dibenzyltin(2+);bis(2,5-dioxopyrrolidine-1-carbodithioate) (CID 15970013) is dibenzyltin(2+);bis(2,5-dioxopyrrolidine-1-carbodithioate).
What is the SMILES notation for dibenzyltin(2+);bis(2,5-dioxopyrrolidine-1-carbodithioate)?
The canonical SMILES for dibenzyltin(2+);bis(2,5-dioxopyrrolidine-1-carbodithioate) is O=C1CCC(=O)N1C(=S)[S-].O=C1CCC(=O)N1C(=S)[S-].c1ccc(C[Sn+2]Cc2ccccc2)cc1.
What is the InChIKey of dibenzyltin(2+);bis(2,5-dioxopyrrolidine-1-carbodithioate)?
The InChIKey is VHLWNLQUPQYVQH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H7.2C5H5NO2S2.Sn/c2*1-7-5-3-2-4-6-7;2*7-3-1-2-4(8)6(3)5(9)10;/h2*2-6H,1H2;2*1-2H2,(H,9,10);/q;;;;+2/p-2.
What are the key properties of dibenzyltin(2+);bis(2,5-dioxopyrrolidine-1-carbodithioate)?
dibenzyltin(2+);bis(2,5-dioxopyrrolidine-1-carbodithioate) has a molecular weight of 649.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyltin(2+);bis(2,5-dioxopyrrolidine-1-carbodithioate) is sourced from PubChem (CID 15970013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).