1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate

C15H24N3O9S3+ — CID 54612016

IUPAC1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate
SMILESCCCC(C[S+](C)C)[S+](C)C.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C9H22S2.C6H3N3O9S/c1-6-7-9(11(4)5)8-10(2)3;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h9H,6-8H2,1-5H3;1-2H,(H,16,17,18)/q+2;/p-1
InChIKeyDZPOSRUTWPQGJN-UHFFFAOYSA-M
MW486.57 g/mol
LogP2.23
Rot. Bonds9

About 1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate

1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate (PubChem CID 54612016) has the molecular formula C15H24N3O9S3+ and a molecular weight of 486.57 g/mol. Its IUPAC name is 1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate.

Molecular Properties

Compound Name1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate
PubChem CID54612016
Molecular FormulaC15H24N3O9S3+
Molecular Weight486.57 g/mol
Exact Mass486.07
IUPAC Name1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate
SMILESCCCC(C[S+](C)C)[S+](C)C.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C9H22S2.C6H3N3O9S/c1-6-7-9(11(4)5)8-10(2)3;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h9H,6-8H2,1-5H3;1-2H,(H,16,17,18)/q+2;/p-1
InChIKeyDZPOSRUTWPQGJN-UHFFFAOYSA-M
XLogP2.23
TPSA186.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)
CID 517494
triethyloxidanium;2,4,6-trinitrobenzenesulfonate
CID 159047558
2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate
CID 134881829
[3-[4-(3-butoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;2,4,6-trinitrobenzenesulfonate
CID 86740531
2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate
CID 134882139
2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate
CID 24839868
2-methyl-1,3,5-trinitrobenzene
CID 87172748
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol
CID 19795399
9-methyl-2,4,5,7-tetranitro-9H-fluorene
CID 88919207
2-(2-methylpropyl)-1,3,5-trinitrobenzene
CID 91204309

Frequently Asked Questions

What is the IUPAC name of 1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate?
The IUPAC name of 1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate (CID 54612016) is 1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate.
What is the SMILES notation for 1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate?
The canonical SMILES for 1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate is CCCC(C[S+](C)C)[S+](C)C.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate?
The InChIKey is DZPOSRUTWPQGJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H22S2.C6H3N3O9S/c1-6-7-9(11(4)5)8-10(2)3;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h9H,6-8H2,1-5H3;1-2H,(H,16,17,18)/q+2;/p-1.
What are the key properties of 1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate?
1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate has a molecular weight of 486.57 g/mol, XLogP of 2.23, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate is sourced from PubChem (CID 54612016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).