diethyltin(2+);guanidine;bis(2-sulfoethanethiolate)

C9H25N3O6S4Sn — CID 15978317

IUPACdiethyltin(2+);guanidine;bis(2-sulfoethanethiolate)
SMILESCC[Sn+2]CC.O=S(=O)(O)CC[S-].O=S(=O)(O)CC[S-].[H]N=C(N)N
InChIInChI=1S/2C2H6O3S2.2C2H5.CH5N3.Sn/c2*3-7(4,5)2-1-6;2*1-2;2-1(3)4;/h2*6H,1-2H2,(H,3,4,5);2*1H2,2H3;(H5,2,3,4);/q;;;;;+2/p-2
InChIKeyUMCCCQFWYWZZOY-UHFFFAOYSA-L
MW518.29 g/mol
LogP-0.75
Rot. Bonds6

About diethyltin(2+);guanidine;bis(2-sulfoethanethiolate)

diethyltin(2+);guanidine;bis(2-sulfoethanethiolate) (PubChem CID 15978317) has the molecular formula C9H25N3O6S4Sn and a molecular weight of 518.29 g/mol. Its IUPAC name is diethyltin(2+);guanidine;bis(2-sulfoethanethiolate).

Molecular Properties

Compound Namediethyltin(2+);guanidine;bis(2-sulfoethanethiolate)
PubChem CID15978317
Molecular FormulaC9H25N3O6S4Sn
Molecular Weight518.29 g/mol
Exact Mass518.96
IUPAC Namediethyltin(2+);guanidine;bis(2-sulfoethanethiolate)
SMILESCC[Sn+2]CC.O=S(=O)(O)CC[S-].O=S(=O)(O)CC[S-].[H]N=C(N)N
InChIInChI=1S/2C2H6O3S2.2C2H5.CH5N3.Sn/c2*3-7(4,5)2-1-6;2*1-2;2-1(3)4;/h2*6H,1-2H2,(H,3,4,5);2*1H2,2H3;(H5,2,3,4);/q;;;;;+2/p-2
InChIKeyUMCCCQFWYWZZOY-UHFFFAOYSA-L
XLogP-0.75
TPSA184.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.29
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyltin(2+);guanidine;bis(2-sulfoethanethiolate)?
The IUPAC name of diethyltin(2+);guanidine;bis(2-sulfoethanethiolate) (CID 15978317) is diethyltin(2+);guanidine;bis(2-sulfoethanethiolate).
What is the SMILES notation for diethyltin(2+);guanidine;bis(2-sulfoethanethiolate)?
The canonical SMILES for diethyltin(2+);guanidine;bis(2-sulfoethanethiolate) is CC[Sn+2]CC.O=S(=O)(O)CC[S-].O=S(=O)(O)CC[S-].[H]N=C(N)N.
What is the InChIKey of diethyltin(2+);guanidine;bis(2-sulfoethanethiolate)?
The InChIKey is UMCCCQFWYWZZOY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C2H6O3S2.2C2H5.CH5N3.Sn/c2*3-7(4,5)2-1-6;2*1-2;2-1(3)4;/h2*6H,1-2H2,(H,3,4,5);2*1H2,2H3;(H5,2,3,4);/q;;;;;+2/p-2.
What are the key properties of diethyltin(2+);guanidine;bis(2-sulfoethanethiolate)?
diethyltin(2+);guanidine;bis(2-sulfoethanethiolate) has a molecular weight of 518.29 g/mol, XLogP of -0.75, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyltin(2+);guanidine;bis(2-sulfoethanethiolate) is sourced from PubChem (CID 15978317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).