tris(dimethyl(methylsulfanyl)sulfanium);tris(furan-2-carboxylate)

C24H36O9S6 — CID 162078392

IUPACtris(dimethyl(methylsulfanyl)sulfanium);tris(furan-2-carboxylate)
SMILESCS[S+](C)C.CS[S+](C)C.CS[S+](C)C.O=C([O-])c1ccco1.O=C([O-])c1ccco1.O=C([O-])c1ccco1
InChIInChI=1S/3C5H4O3.3C3H9S2/c3*6-5(7)4-2-1-3-8-4;3*1-4-5(2)3/h3*1-3H,(H,6,7);3*1-3H3/q;;;3*+1/p-3
InChIKeyZBZXWRPDBAGMDH-UHFFFAOYSA-K
MW660.95 g/mol
LogP2.36
Rot. Bonds6

About tris(dimethyl(methylsulfanyl)sulfanium);tris(furan-2-carboxylate)

tris(dimethyl(methylsulfanyl)sulfanium);tris(furan-2-carboxylate) (PubChem CID 162078392) has the molecular formula C24H36O9S6 and a molecular weight of 660.95 g/mol. Its IUPAC name is tris(dimethyl(methylsulfanyl)sulfanium);tris(furan-2-carboxylate).

Molecular Properties

Compound Nametris(dimethyl(methylsulfanyl)sulfanium);tris(furan-2-carboxylate)
PubChem CID162078392
Molecular FormulaC24H36O9S6
Molecular Weight660.95 g/mol
Exact Mass660.07
IUPAC Nametris(dimethyl(methylsulfanyl)sulfanium);tris(furan-2-carboxylate)
SMILESCS[S+](C)C.CS[S+](C)C.CS[S+](C)C.O=C([O-])c1ccco1.O=C([O-])c1ccco1.O=C([O-])c1ccco1
InChIInChI=1S/3C5H4O3.3C3H9S2/c3*6-5(7)4-2-1-3-8-4;3*1-4-5(2)3/h3*1-3H,(H,6,7);3*1-3H3/q;;;3*+1/p-3
InChIKeyZBZXWRPDBAGMDH-UHFFFAOYSA-K
XLogP2.36
TPSA159.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.95
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

cesium furan-2-carboxylate
CID 140900702
sodium furan-2-carboxylate
CID 19205589
chromium(3+);tris(furan-2-carboxylate)
CID 158568014
calcium;bis(furan-2-carboxylate);hydrate
CID 160535503
copper;bis(furan-2-carboxylate);furan-2-carboxylic acid
CID 158113396
furan-2-carboxylic acid;methanol
CID 70611195
furan-2-carbonyl(methyl)carbamic acid;hydrochloride
CID 70634147
furan-2-carboxylic acid;methanamine
CID 82372767
zinc furan-2-carboxylic acid
CID 25022579
furan-2-carboxylic acid;gold
CID 174701575
furan-2-carboxylic acid;silver
CID 87285311
furan-2-yl(phosphanyl)methanone
CID 151549332

Frequently Asked Questions

What is the IUPAC name of tris(dimethyl(methylsulfanyl)sulfanium);tris(furan-2-carboxylate)?
The IUPAC name of tris(dimethyl(methylsulfanyl)sulfanium);tris(furan-2-carboxylate) (CID 162078392) is tris(dimethyl(methylsulfanyl)sulfanium);tris(furan-2-carboxylate).
What is the SMILES notation for tris(dimethyl(methylsulfanyl)sulfanium);tris(furan-2-carboxylate)?
The canonical SMILES for tris(dimethyl(methylsulfanyl)sulfanium);tris(furan-2-carboxylate) is CS[S+](C)C.CS[S+](C)C.CS[S+](C)C.O=C([O-])c1ccco1.O=C([O-])c1ccco1.O=C([O-])c1ccco1.
What is the InChIKey of tris(dimethyl(methylsulfanyl)sulfanium);tris(furan-2-carboxylate)?
The InChIKey is ZBZXWRPDBAGMDH-UHFFFAOYSA-K. The full InChI is InChI=1S/3C5H4O3.3C3H9S2/c3*6-5(7)4-2-1-3-8-4;3*1-4-5(2)3/h3*1-3H,(H,6,7);3*1-3H3/q;;;3*+1/p-3.
What are the key properties of tris(dimethyl(methylsulfanyl)sulfanium);tris(furan-2-carboxylate)?
tris(dimethyl(methylsulfanyl)sulfanium);tris(furan-2-carboxylate) has a molecular weight of 660.95 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dimethyl(methylsulfanyl)sulfanium);tris(furan-2-carboxylate) is sourced from PubChem (CID 162078392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).