trimethyl(2-methylsulfonylsulfanylethyl)azanium chloride

C6H16ClNO2S2 — CID 71752821

IUPACtrimethyl(2-methylsulfonylsulfanylethyl)azanium chloride
SMILESC[N+](C)(C)CCSS(C)(=O)=O.[Cl-]
InChIInChI=1S/C6H16NO2S2.ClH/c1-7(2,3)5-6-10-11(4,8)9;/h5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyHOKRDLUOKQRXTE-UHFFFAOYSA-M
MW233.79 g/mol
LogP-2.61
Rot. Bonds4

About trimethyl(2-methylsulfonylsulfanylethyl)azanium chloride

trimethyl(2-methylsulfonylsulfanylethyl)azanium chloride (PubChem CID 71752821) has the molecular formula C6H16ClNO2S2 and a molecular weight of 233.79 g/mol. Its IUPAC name is trimethyl(2-methylsulfonylsulfanylethyl)azanium chloride.

Molecular Properties

Compound Nametrimethyl(2-methylsulfonylsulfanylethyl)azanium chloride
PubChem CID71752821
Molecular FormulaC6H16ClNO2S2
Molecular Weight233.79 g/mol
Exact Mass233.03
IUPAC Nametrimethyl(2-methylsulfonylsulfanylethyl)azanium chloride
SMILESC[N+](C)(C)CCSS(C)(=O)=O.[Cl-]
InChIInChI=1S/C6H16NO2S2.ClH/c1-7(2,3)5-6-10-11(4,8)9;/h5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyHOKRDLUOKQRXTE-UHFFFAOYSA-M
XLogP-2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.79
LogP ≤ 5-2.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl(2-methylsulfonylsulfanylethyl)azanium chloride?
The IUPAC name of trimethyl(2-methylsulfonylsulfanylethyl)azanium chloride (CID 71752821) is trimethyl(2-methylsulfonylsulfanylethyl)azanium chloride.
What is the SMILES notation for trimethyl(2-methylsulfonylsulfanylethyl)azanium chloride?
The canonical SMILES for trimethyl(2-methylsulfonylsulfanylethyl)azanium chloride is C[N+](C)(C)CCSS(C)(=O)=O.[Cl-].
What is the InChIKey of trimethyl(2-methylsulfonylsulfanylethyl)azanium chloride?
The InChIKey is HOKRDLUOKQRXTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16NO2S2.ClH/c1-7(2,3)5-6-10-11(4,8)9;/h5-6H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl(2-methylsulfonylsulfanylethyl)azanium chloride?
trimethyl(2-methylsulfonylsulfanylethyl)azanium chloride has a molecular weight of 233.79 g/mol, XLogP of -2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(2-methylsulfonylsulfanylethyl)azanium chloride is sourced from PubChem (CID 71752821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).