tris(ethoxymethanedithioate);nickel(3+)

C9H15NiO3S6 — CID 135393664

IUPACtris(ethoxymethanedithioate);nickel(3+)
SMILESCCOC(=S)[S-].CCOC(=S)[S-].CCOC(=S)[S-].[Ni+3]
InChIInChI=1S/3C3H6OS2.Ni/c3*1-2-4-3(5)6;/h3*2H2,1H3,(H,5,6);/q;;;+3/p-3
InChIKeyFAVYBJYKUGKTCE-UHFFFAOYSA-K
MW422.31 g/mol
LogP2.56
Rot. Bonds3

About tris(ethoxymethanedithioate);nickel(3+)

tris(ethoxymethanedithioate);nickel(3+) (PubChem CID 135393664) has the molecular formula C9H15NiO3S6 and a molecular weight of 422.31 g/mol. Its IUPAC name is tris(ethoxymethanedithioate);nickel(3+).

Molecular Properties

Compound Nametris(ethoxymethanedithioate);nickel(3+)
PubChem CID135393664
Molecular FormulaC9H15NiO3S6
Molecular Weight422.31 g/mol
Exact Mass420.87
IUPAC Nametris(ethoxymethanedithioate);nickel(3+)
SMILESCCOC(=S)[S-].CCOC(=S)[S-].CCOC(=S)[S-].[Ni+3]
InChIInChI=1S/3C3H6OS2.Ni/c3*1-2-4-3(5)6;/h3*2H2,1H3,(H,5,6);/q;;;+3/p-3
InChIKeyFAVYBJYKUGKTCE-UHFFFAOYSA-K
XLogP2.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

chromium(3+);tris(ethoxymethanedithioate)
CID 18626808
lithium ethoxymethanedithioate
CID 23681493
bis(ethoxymethanedithioate);palladium(2+)
CID 15779435
bis(ethoxymethanedithioate);platinum-191(2+)
CID 10048477
copper bis(ethoxymethanedithioate)
CID 13403244
sodium;ethoxymethanedithioate;sulfuric acid
CID 174872749
CID 157091532
CID 157091532
calcium bis(propoxymethanedithioate)
CID 88779396
bis(butoxymethanedithioate);palladium(2+)
CID 141393221
nickel(2+);bis(pentoxymethanedithioate)
CID 14619578
sodium pentoxymethanedithioate
CID 23679263
ethoxymethanedithioic acid
CID 8823

Frequently Asked Questions

What is the IUPAC name of tris(ethoxymethanedithioate);nickel(3+)?
The IUPAC name of tris(ethoxymethanedithioate);nickel(3+) (CID 135393664) is tris(ethoxymethanedithioate);nickel(3+).
What is the SMILES notation for tris(ethoxymethanedithioate);nickel(3+)?
The canonical SMILES for tris(ethoxymethanedithioate);nickel(3+) is CCOC(=S)[S-].CCOC(=S)[S-].CCOC(=S)[S-].[Ni+3].
What is the InChIKey of tris(ethoxymethanedithioate);nickel(3+)?
The InChIKey is FAVYBJYKUGKTCE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C3H6OS2.Ni/c3*1-2-4-3(5)6;/h3*2H2,1H3,(H,5,6);/q;;;+3/p-3.
What are the key properties of tris(ethoxymethanedithioate);nickel(3+)?
tris(ethoxymethanedithioate);nickel(3+) has a molecular weight of 422.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(ethoxymethanedithioate);nickel(3+) is sourced from PubChem (CID 135393664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).