trimethyl(3-sulfanylpropyl)azanium chloride

C6H16ClNS — CID 19896332

IUPACtrimethyl(3-sulfanylpropyl)azanium chloride
SMILESC[N+](C)(C)CCCS.[Cl-]
InChIInChI=1S/C6H15NS.ClH/c1-7(2,3)5-4-6-8;/h4-6H2,1-3H3;1H
InChIKeyOVKQQLLNYXNNIS-UHFFFAOYSA-N
MW169.72 g/mol
LogP-1.98
Rot. Bonds3

About trimethyl(3-sulfanylpropyl)azanium chloride

trimethyl(3-sulfanylpropyl)azanium chloride (PubChem CID 19896332) has the molecular formula C6H16ClNS and a molecular weight of 169.72 g/mol. Its IUPAC name is trimethyl(3-sulfanylpropyl)azanium chloride.

Molecular Properties

Compound Nametrimethyl(3-sulfanylpropyl)azanium chloride
PubChem CID19896332
Molecular FormulaC6H16ClNS
Molecular Weight169.72 g/mol
Exact Mass169.07
IUPAC Nametrimethyl(3-sulfanylpropyl)azanium chloride
SMILESC[N+](C)(C)CCCS.[Cl-]
InChIInChI=1S/C6H15NS.ClH/c1-7(2,3)5-4-6-8;/h4-6H2,1-3H3;1H
InChIKeyOVKQQLLNYXNNIS-UHFFFAOYSA-N
XLogP-1.98
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.72
LogP ≤ 5-1.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl(3-sulfanylpropyl)azanium chloride?
The IUPAC name of trimethyl(3-sulfanylpropyl)azanium chloride (CID 19896332) is trimethyl(3-sulfanylpropyl)azanium chloride.
What is the SMILES notation for trimethyl(3-sulfanylpropyl)azanium chloride?
The canonical SMILES for trimethyl(3-sulfanylpropyl)azanium chloride is C[N+](C)(C)CCCS.[Cl-].
What is the InChIKey of trimethyl(3-sulfanylpropyl)azanium chloride?
The InChIKey is OVKQQLLNYXNNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NS.ClH/c1-7(2,3)5-4-6-8;/h4-6H2,1-3H3;1H.
What are the key properties of trimethyl(3-sulfanylpropyl)azanium chloride?
trimethyl(3-sulfanylpropyl)azanium chloride has a molecular weight of 169.72 g/mol, XLogP of -1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(3-sulfanylpropyl)azanium chloride is sourced from PubChem (CID 19896332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).