3-ethylsulfanylpropyl(trimethyl)azanium iodide

C8H20INS — CID 3026644

IUPAC3-ethylsulfanylpropyl(trimethyl)azanium iodide
SMILESCCSCCC[N+](C)(C)C.[I-]
InChIInChI=1S/C8H20NS.HI/c1-5-10-8-6-7-9(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyHWSSMAOFBIFWAQ-UHFFFAOYSA-M
MW289.23 g/mol
LogP-1.16
Rot. Bonds5

About 3-ethylsulfanylpropyl(trimethyl)azanium iodide

3-ethylsulfanylpropyl(trimethyl)azanium iodide (PubChem CID 3026644) has the molecular formula C8H20INS and a molecular weight of 289.23 g/mol. Its IUPAC name is 3-ethylsulfanylpropyl(trimethyl)azanium iodide.

Molecular Properties

Compound Name3-ethylsulfanylpropyl(trimethyl)azanium iodide
PubChem CID3026644
Molecular FormulaC8H20INS
Molecular Weight289.23 g/mol
Exact Mass289.04
IUPAC Name3-ethylsulfanylpropyl(trimethyl)azanium iodide
SMILESCCSCCC[N+](C)(C)C.[I-]
InChIInChI=1S/C8H20NS.HI/c1-5-10-8-6-7-9(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyHWSSMAOFBIFWAQ-UHFFFAOYSA-M
XLogP-1.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 5-1.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanylpropyl(trimethyl)azanium iodide?
The IUPAC name of 3-ethylsulfanylpropyl(trimethyl)azanium iodide (CID 3026644) is 3-ethylsulfanylpropyl(trimethyl)azanium iodide.
What is the SMILES notation for 3-ethylsulfanylpropyl(trimethyl)azanium iodide?
The canonical SMILES for 3-ethylsulfanylpropyl(trimethyl)azanium iodide is CCSCCC[N+](C)(C)C.[I-].
What is the InChIKey of 3-ethylsulfanylpropyl(trimethyl)azanium iodide?
The InChIKey is HWSSMAOFBIFWAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20NS.HI/c1-5-10-8-6-7-9(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-ethylsulfanylpropyl(trimethyl)azanium iodide?
3-ethylsulfanylpropyl(trimethyl)azanium iodide has a molecular weight of 289.23 g/mol, XLogP of -1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylpropyl(trimethyl)azanium iodide is sourced from PubChem (CID 3026644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).