1-undecylthiolan-1-ium iodide

C15H31IS — CID 162659403

IUPAC1-undecylthiolan-1-ium iodide
SMILESCCCCCCCCCCC[S+]1CCCC1.[I-]
InChIInChI=1S/C15H31S.HI/c1-2-3-4-5-6-7-8-9-10-13-16-14-11-12-15-16;/h2-15H2,1H3;1H/q+1;/p-1
InChIKeyLMVKFGZXBPQBKY-UHFFFAOYSA-M
MW370.38 g/mol
LogP1.93
Rot. Bonds10

About 1-undecylthiolan-1-ium iodide

1-undecylthiolan-1-ium iodide (PubChem CID 162659403) has the molecular formula C15H31IS and a molecular weight of 370.38 g/mol. Its IUPAC name is 1-undecylthiolan-1-ium iodide.

Molecular Properties

Compound Name1-undecylthiolan-1-ium iodide
PubChem CID162659403
Molecular FormulaC15H31IS
Molecular Weight370.38 g/mol
Exact Mass370.12
IUPAC Name1-undecylthiolan-1-ium iodide
SMILESCCCCCCCCCCC[S+]1CCCC1.[I-]
InChIInChI=1S/C15H31S.HI/c1-2-3-4-5-6-7-8-9-10-13-16-14-11-12-15-16;/h2-15H2,1H3;1H/q+1;/p-1
InChIKeyLMVKFGZXBPQBKY-UHFFFAOYSA-M
XLogP1.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 51.93
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-undecylthiolan-1-ium iodide?
The IUPAC name of 1-undecylthiolan-1-ium iodide (CID 162659403) is 1-undecylthiolan-1-ium iodide.
What is the SMILES notation for 1-undecylthiolan-1-ium iodide?
The canonical SMILES for 1-undecylthiolan-1-ium iodide is CCCCCCCCCCC[S+]1CCCC1.[I-].
What is the InChIKey of 1-undecylthiolan-1-ium iodide?
The InChIKey is LMVKFGZXBPQBKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H31S.HI/c1-2-3-4-5-6-7-8-9-10-13-16-14-11-12-15-16;/h2-15H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-undecylthiolan-1-ium iodide?
1-undecylthiolan-1-ium iodide has a molecular weight of 370.38 g/mol, XLogP of 1.93, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-undecylthiolan-1-ium iodide is sourced from PubChem (CID 162659403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).