2-methylthionin-1-ium;chloride;trihydrate

C9H17ClO3S — CID 86628032

IUPAC2-methylthionin-1-ium;chloride;trihydrate
SMILESCc1ccccccc[sH+]1.O.O.O.[Cl-]
InChIInChI=1S/C9H10S.ClH.3H2O/c1-9-7-5-3-2-4-6-8-10-9;;;;/h2-8H,1H3;1H;3*1H2
InChIKeySVGWCDNHRGNKAU-UHFFFAOYSA-N
MW240.75 g/mol
LogP-2.56
Rot. Bonds

About 2-methylthionin-1-ium;chloride;trihydrate

2-methylthionin-1-ium;chloride;trihydrate (PubChem CID 86628032) has the molecular formula C9H17ClO3S and a molecular weight of 240.75 g/mol. Its IUPAC name is 2-methylthionin-1-ium;chloride;trihydrate.

Molecular Properties

Compound Name2-methylthionin-1-ium;chloride;trihydrate
PubChem CID86628032
Molecular FormulaC9H17ClO3S
Molecular Weight240.75 g/mol
Exact Mass240.06
IUPAC Name2-methylthionin-1-ium;chloride;trihydrate
SMILESCc1ccccccc[sH+]1.O.O.O.[Cl-]
InChIInChI=1S/C9H10S.ClH.3H2O/c1-9-7-5-3-2-4-6-8-10-9;;;;/h2-8H,1H3;1H;3*1H2
InChIKeySVGWCDNHRGNKAU-UHFFFAOYSA-N
XLogP-2.56
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.75
LogP ≤ 5-2.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

Methyl-thioninium chloride
CID 86628030
Methylthioninium chloride dihydrate
CID 86670912
Methylthioninium chloride pentahydrate
CID 86670913
2-Methylthionin-1-ium;chloride;hydrate
CID 86670914
ethane;(3E)-3-methylsulfanylhexa-1,3,5-triene;dihydrate
CID 160130406
2-Methylthionin-1-ium;chloride;tetrahydrate
CID 172717982
(2E)-2-methylthionin-1-ium;chloride;hydrate
CID 172762870
1-Methylthionin-1-ium;chloride;trihydrate
CID 173033525
1-Methylthionin-1-ium;pentahydrate
CID 173041234
1-Methylthionin-1-ium;chloride;pentahydrate
CID 173041283
1-Methylthionin-1-ium;chloride;dihydrate
CID 173043414
1-Methylthionin-1-ium;chloride;hydrate
CID 173043415

Frequently Asked Questions

What is the IUPAC name of 2-methylthionin-1-ium;chloride;trihydrate?
The IUPAC name of 2-methylthionin-1-ium;chloride;trihydrate (CID 86628032) is 2-methylthionin-1-ium;chloride;trihydrate.
What is the SMILES notation for 2-methylthionin-1-ium;chloride;trihydrate?
The canonical SMILES for 2-methylthionin-1-ium;chloride;trihydrate is Cc1ccccccc[sH+]1.O.O.O.[Cl-].
What is the InChIKey of 2-methylthionin-1-ium;chloride;trihydrate?
The InChIKey is SVGWCDNHRGNKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10S.ClH.3H2O/c1-9-7-5-3-2-4-6-8-10-9;;;;/h2-8H,1H3;1H;3*1H2.
What are the key properties of 2-methylthionin-1-ium;chloride;trihydrate?
2-methylthionin-1-ium;chloride;trihydrate has a molecular weight of 240.75 g/mol, XLogP of -2.56, 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;chloride;trihydrate is sourced from PubChem (CID 86628032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).