2-ethylthionin-1-ium iodide

C10H13IS — CID 86633420

IUPAC2-ethylthionin-1-ium iodide
SMILESCCc1ccccccc[sH+]1.[I-]
InChIInChI=1S/C10H12S.HI/c1-2-10-8-6-4-3-5-7-9-11-10;/h3-9H,2H2,1H3;1H
InChIKeyOHDAQDDEICWOEH-UHFFFAOYSA-N
MW292.19 g/mol
LogP0.17
Rot. Bonds1

About 2-ethylthionin-1-ium iodide

2-ethylthionin-1-ium iodide (PubChem CID 86633420) has the molecular formula C10H13IS and a molecular weight of 292.19 g/mol. Its IUPAC name is 2-ethylthionin-1-ium iodide.

Molecular Properties

Compound Name2-ethylthionin-1-ium iodide
PubChem CID86633420
Molecular FormulaC10H13IS
Molecular Weight292.19 g/mol
Exact Mass291.98
IUPAC Name2-ethylthionin-1-ium iodide
SMILESCCc1ccccccc[sH+]1.[I-]
InChIInChI=1S/C10H12S.HI/c1-2-10-8-6-4-3-5-7-9-11-10;/h3-9H,2H2,1H3;1H
InChIKeyOHDAQDDEICWOEH-UHFFFAOYSA-N
XLogP0.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 2-ethylthionin-1-ium iodide?
The IUPAC name of 2-ethylthionin-1-ium iodide (CID 86633420) is 2-ethylthionin-1-ium iodide.
What is the SMILES notation for 2-ethylthionin-1-ium iodide?
The canonical SMILES for 2-ethylthionin-1-ium iodide is CCc1ccccccc[sH+]1.[I-].
What is the InChIKey of 2-ethylthionin-1-ium iodide?
The InChIKey is OHDAQDDEICWOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S.HI/c1-2-10-8-6-4-3-5-7-9-11-10;/h3-9H,2H2,1H3;1H.
What are the key properties of 2-ethylthionin-1-ium iodide?
2-ethylthionin-1-ium iodide has a molecular weight of 292.19 g/mol, XLogP of 0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylthionin-1-ium iodide is sourced from PubChem (CID 86633420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).