2-ethylthionin-1-ium;iodide;hydroiodide

C10H14I2S — CID 86633419

IUPAC2-ethylthionin-1-ium;iodide;hydroiodide
SMILESCCc1ccccccc[sH+]1.I.[I-]
InChIInChI=1S/C10H12S.2HI/c1-2-10-8-6-4-3-5-7-9-11-10;;/h3-9H,2H2,1H3;2*1H
InChIKeyTYPZVZGDFLZJJI-UHFFFAOYSA-N
MW420.10 g/mol
LogP0.79
Rot. Bonds1

About 2-ethylthionin-1-ium;iodide;hydroiodide

2-ethylthionin-1-ium;iodide;hydroiodide (PubChem CID 86633419) has the molecular formula C10H14I2S and a molecular weight of 420.10 g/mol. Its IUPAC name is 2-ethylthionin-1-ium;iodide;hydroiodide.

Molecular Properties

Compound Name2-ethylthionin-1-ium;iodide;hydroiodide
PubChem CID86633419
Molecular FormulaC10H14I2S
Molecular Weight420.10 g/mol
Exact Mass419.89
IUPAC Name2-ethylthionin-1-ium;iodide;hydroiodide
SMILESCCc1ccccccc[sH+]1.I.[I-]
InChIInChI=1S/C10H12S.2HI/c1-2-10-8-6-4-3-5-7-9-11-10;;/h3-9H,2H2,1H3;2*1H
InChIKeyTYPZVZGDFLZJJI-UHFFFAOYSA-N
XLogP0.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.10
LogP ≤ 50.79
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;hydroiodide?
The IUPAC name of 2-ethylthionin-1-ium;iodide;hydroiodide (CID 86633419) is 2-ethylthionin-1-ium;iodide;hydroiodide.
What is the SMILES notation for 2-ethylthionin-1-ium;iodide;hydroiodide?
The canonical SMILES for 2-ethylthionin-1-ium;iodide;hydroiodide is CCc1ccccccc[sH+]1.I.[I-].
What is the InChIKey of 2-ethylthionin-1-ium;iodide;hydroiodide?
The InChIKey is TYPZVZGDFLZJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S.2HI/c1-2-10-8-6-4-3-5-7-9-11-10;;/h3-9H,2H2,1H3;2*1H.
What are the key properties of 2-ethylthionin-1-ium;iodide;hydroiodide?
2-ethylthionin-1-ium;iodide;hydroiodide has a molecular weight of 420.10 g/mol, XLogP of 0.79, 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;hydroiodide is sourced from PubChem (CID 86633419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).