1-octadecylthiolan-1-ium iodide

C22H45IS — CID 162652878

IUPAC1-octadecylthiolan-1-ium iodide
SMILESCCCCCCCCCCCCCCCCCC[S+]1CCCC1.[I-]
InChIInChI=1S/C22H45S.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-23;/h2-22H2,1H3;1H/q+1;/p-1
InChIKeyJBBJHUDNUBAIOA-UHFFFAOYSA-M
MW468.57 g/mol
LogP4.66
Rot. Bonds17

About 1-octadecylthiolan-1-ium iodide

1-octadecylthiolan-1-ium iodide (PubChem CID 162652878) has the molecular formula C22H45IS and a molecular weight of 468.57 g/mol. Its IUPAC name is 1-octadecylthiolan-1-ium iodide.

Molecular Properties

Compound Name1-octadecylthiolan-1-ium iodide
PubChem CID162652878
Molecular FormulaC22H45IS
Molecular Weight468.57 g/mol
Exact Mass468.23
IUPAC Name1-octadecylthiolan-1-ium iodide
SMILESCCCCCCCCCCCCCCCCCC[S+]1CCCC1.[I-]
InChIInChI=1S/C22H45S.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-23;/h2-22H2,1H3;1H/q+1;/p-1
InChIKeyJBBJHUDNUBAIOA-UHFFFAOYSA-M
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 54.66
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-octadecylthiolan-1-ium iodide?
The IUPAC name of 1-octadecylthiolan-1-ium iodide (CID 162652878) is 1-octadecylthiolan-1-ium iodide.
What is the SMILES notation for 1-octadecylthiolan-1-ium iodide?
The canonical SMILES for 1-octadecylthiolan-1-ium iodide is CCCCCCCCCCCCCCCCCC[S+]1CCCC1.[I-].
What is the InChIKey of 1-octadecylthiolan-1-ium iodide?
The InChIKey is JBBJHUDNUBAIOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H45S.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-23;/h2-22H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-octadecylthiolan-1-ium iodide?
1-octadecylthiolan-1-ium iodide has a molecular weight of 468.57 g/mol, XLogP of 4.66, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecylthiolan-1-ium iodide is sourced from PubChem (CID 162652878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).