3-dimethylsulfoniopropylazanium

C5H15NS+2 — CID 25202166

IUPAC3-dimethylsulfoniopropylazanium
SMILESC[S+](C)CCC[NH3+]
InChIInChI=1S/C5H14NS/c1-7(2)5-3-4-6/h3-6H2,1-2H3/q+1/p+1
InChIKeyXTPSFJKQTTVFCK-UHFFFAOYSA-O
MW121.25 g/mol
LogP-0.50
Rot. Bonds3

About 3-dimethylsulfoniopropylazanium

3-dimethylsulfoniopropylazanium (PubChem CID 25202166) has the molecular formula C5H15NS+2 and a molecular weight of 121.25 g/mol. Its IUPAC name is 3-dimethylsulfoniopropylazanium.

Molecular Properties

Compound Name3-dimethylsulfoniopropylazanium
PubChem CID25202166
Molecular FormulaC5H15NS+2
Molecular Weight121.25 g/mol
Exact Mass121.09
IUPAC Name3-dimethylsulfoniopropylazanium
SMILESC[S+](C)CCC[NH3+]
InChIInChI=1S/C5H14NS/c1-7(2)5-3-4-6/h3-6H2,1-2H3/q+1/p+1
InChIKeyXTPSFJKQTTVFCK-UHFFFAOYSA-O
XLogP-0.50
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.25
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dimethylsulfoniopropylazanium?
The IUPAC name of 3-dimethylsulfoniopropylazanium (CID 25202166) is 3-dimethylsulfoniopropylazanium.
What is the SMILES notation for 3-dimethylsulfoniopropylazanium?
The canonical SMILES for 3-dimethylsulfoniopropylazanium is C[S+](C)CCC[NH3+].
What is the InChIKey of 3-dimethylsulfoniopropylazanium?
The InChIKey is XTPSFJKQTTVFCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H14NS/c1-7(2)5-3-4-6/h3-6H2,1-2H3/q+1/p+1.
What are the key properties of 3-dimethylsulfoniopropylazanium?
3-dimethylsulfoniopropylazanium has a molecular weight of 121.25 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethylsulfoniopropylazanium is sourced from PubChem (CID 25202166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).