1-hexadecylthiolan-1-ium iodide

C20H41IS — CID 162673985

IUPAC1-hexadecylthiolan-1-ium iodide
SMILESCCCCCCCCCCCCCCCC[S+]1CCCC1.[I-]
InChIInChI=1S/C20H41S.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-21;/h2-20H2,1H3;1H/q+1;/p-1
InChIKeyNLUXFZOQOUAVLU-UHFFFAOYSA-M
MW440.52 g/mol
LogP3.88
Rot. Bonds15

About 1-hexadecylthiolan-1-ium iodide

1-hexadecylthiolan-1-ium iodide (PubChem CID 162673985) has the molecular formula C20H41IS and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-hexadecylthiolan-1-ium iodide.

Molecular Properties

Compound Name1-hexadecylthiolan-1-ium iodide
PubChem CID162673985
Molecular FormulaC20H41IS
Molecular Weight440.52 g/mol
Exact Mass440.20
IUPAC Name1-hexadecylthiolan-1-ium iodide
SMILESCCCCCCCCCCCCCCCC[S+]1CCCC1.[I-]
InChIInChI=1S/C20H41S.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-21;/h2-20H2,1H3;1H/q+1;/p-1
InChIKeyNLUXFZOQOUAVLU-UHFFFAOYSA-M
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexadecylthiolan-1-ium iodide?
The IUPAC name of 1-hexadecylthiolan-1-ium iodide (CID 162673985) is 1-hexadecylthiolan-1-ium iodide.
What is the SMILES notation for 1-hexadecylthiolan-1-ium iodide?
The canonical SMILES for 1-hexadecylthiolan-1-ium iodide is CCCCCCCCCCCCCCCC[S+]1CCCC1.[I-].
What is the InChIKey of 1-hexadecylthiolan-1-ium iodide?
The InChIKey is NLUXFZOQOUAVLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H41S.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-21;/h2-20H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-hexadecylthiolan-1-ium iodide?
1-hexadecylthiolan-1-ium iodide has a molecular weight of 440.52 g/mol, XLogP of 3.88, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylthiolan-1-ium iodide is sourced from PubChem (CID 162673985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).