2-methylthionin-1-ium iodide

C9H11IS — CID 86628029

IUPAC2-methylthionin-1-ium iodide
SMILESCc1ccccccc[sH+]1.[I-]
InChIInChI=1S/C9H10S.HI/c1-9-7-5-3-2-4-6-8-10-9;/h2-8H,1H3;1H
InChIKeyDNECCZDSSLSZQV-UHFFFAOYSA-N
MW278.16 g/mol
LogP-0.08
Rot. Bonds

About 2-methylthionin-1-ium iodide

2-methylthionin-1-ium iodide (PubChem CID 86628029) has the molecular formula C9H11IS and a molecular weight of 278.16 g/mol. Its IUPAC name is 2-methylthionin-1-ium iodide.

Molecular Properties

Compound Name2-methylthionin-1-ium iodide
PubChem CID86628029
Molecular FormulaC9H11IS
Molecular Weight278.16 g/mol
Exact Mass277.96
IUPAC Name2-methylthionin-1-ium iodide
SMILESCc1ccccccc[sH+]1.[I-]
InChIInChI=1S/C9H10S.HI/c1-9-7-5-3-2-4-6-8-10-9;/h2-8H,1H3;1H
InChIKeyDNECCZDSSLSZQV-UHFFFAOYSA-N
XLogP-0.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 5-0.08
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
Methylthionin chloride
CID 129852088
Methylthionine bromide
CID 129720807
(3E)-5-methylsulfanylpenta-1,3-diene
CID 13023538
(3Z)-5-methylsulfanylpenta-1,3-diene
CID 13023539
(3Z,5E)-4-methylsulfanylhepta-1,3,5-triene
CID 59083497
5-Methylsulfanylpenta-1,3-diene
CID 73164701
1-Methylthionin-1-ium chloride
CID 74069729
1-Methylthionin-1-ium
CID 74069730
Methyl-thioninium Iodide Hydrogen Iodide
CID 86633418
Ethyl-thioninium iodide
CID 86633420
2-Methylthionin-1-ium;chloride;hydrate
CID 86670914

Frequently Asked Questions

What is the IUPAC name of 2-methylthionin-1-ium iodide?
The IUPAC name of 2-methylthionin-1-ium iodide (CID 86628029) is 2-methylthionin-1-ium iodide.
What is the SMILES notation for 2-methylthionin-1-ium iodide?
The canonical SMILES for 2-methylthionin-1-ium iodide is Cc1ccccccc[sH+]1.[I-].
What is the InChIKey of 2-methylthionin-1-ium iodide?
The InChIKey is DNECCZDSSLSZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10S.HI/c1-9-7-5-3-2-4-6-8-10-9;/h2-8H,1H3;1H.
What are the key properties of 2-methylthionin-1-ium iodide?
2-methylthionin-1-ium iodide has a molecular weight of 278.16 g/mol, XLogP of -0.08, 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 is sourced from PubChem (CID 86628029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).