2-methylthionin-1-ium;iodide;hydroiodide

C9H12I2S — CID 86633418

IUPAC2-methylthionin-1-ium;iodide;hydroiodide
SMILESCc1ccccccc[sH+]1.I.[I-]
InChIInChI=1S/C9H10S.2HI/c1-9-7-5-3-2-4-6-8-10-9;;/h2-8H,1H3;2*1H
InChIKeyMFNXMMSWKMRQAC-UHFFFAOYSA-N
MW406.07 g/mol
LogP0.54
Rot. Bonds

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

2-methylthionin-1-ium;iodide;hydroiodide (PubChem CID 86633418) has the molecular formula C9H12I2S and a molecular weight of 406.07 g/mol. Its IUPAC name is 2-methylthionin-1-ium;iodide;hydroiodide.

Molecular Properties

Compound Name2-methylthionin-1-ium;iodide;hydroiodide
PubChem CID86633418
Molecular FormulaC9H12I2S
Molecular Weight406.07 g/mol
Exact Mass405.87
IUPAC Name2-methylthionin-1-ium;iodide;hydroiodide
SMILESCc1ccccccc[sH+]1.I.[I-]
InChIInChI=1S/C9H10S.2HI/c1-9-7-5-3-2-4-6-8-10-9;;/h2-8H,1H3;2*1H
InChIKeyMFNXMMSWKMRQAC-UHFFFAOYSA-N
XLogP0.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.07
LogP ≤ 50.54
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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Related Compounds

Methyl-thioninium chloride
CID 86628030
1-Methylthionin-1-ium
CID 74069730
Methylthioninium iodide
CID 86628029
Ethyl-thioninium iodide Hydrogen Iodide
CID 86633419
(1E,3Z)-1-ethylsulfanylhexa-1,3,5-triene
CID 142113048
(1E,3Z,5Z)-1-prop-1-en-2-ylsulfanylhepta-1,3,5-triene
CID 142115347
(1E,3Z,5Z)-1-ethylsulfanylhepta-1,3,5-triene
CID 142123438
(2Z,4Z,6Z,8Z)-1-chloro-1-ethylthionine
CID 142780867
(3Z,5Z)-7-methylsulfanylhepta-1,3,5-triene
CID 143284649
(3E)-3-[(Z)-prop-1-enyl]sulfanylhexa-1,3,5-triene
CID 145059872
2-Methylthionin-1-ium bromide
CID 160305375
1-Ethylthionin-1-ium chloride
CID 173025573

Frequently Asked Questions

What is the IUPAC name of 2-methylthionin-1-ium;iodide;hydroiodide?
The IUPAC name of 2-methylthionin-1-ium;iodide;hydroiodide (CID 86633418) is 2-methylthionin-1-ium;iodide;hydroiodide.
What is the SMILES notation for 2-methylthionin-1-ium;iodide;hydroiodide?
The canonical SMILES for 2-methylthionin-1-ium;iodide;hydroiodide is Cc1ccccccc[sH+]1.I.[I-].
What is the InChIKey of 2-methylthionin-1-ium;iodide;hydroiodide?
The InChIKey is MFNXMMSWKMRQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10S.2HI/c1-9-7-5-3-2-4-6-8-10-9;;/h2-8H,1H3;2*1H.
What are the key properties of 2-methylthionin-1-ium;iodide;hydroiodide?
2-methylthionin-1-ium;iodide;hydroiodide has a molecular weight of 406.07 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylthionin-1-ium;iodide;hydroiodide is sourced from PubChem (CID 86633418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).