1-methylthionin-1-ium;chloride;dihydrate

C9H15ClO2S — CID 173043414

IUPAC1-methylthionin-1-ium;chloride;dihydrate
SMILESC[s+]1cccccccc1.O.O.[Cl-]
InChIInChI=1S/C9H11S.ClH.2H2O/c1-10-8-6-4-2-3-5-7-9-10;;;/h2-9H,1H3;1H;2*1H2/q+1;;;/p-1
InChIKeyHWBCRZCNSWOXRH-UHFFFAOYSA-M
MW222.74 g/mol
LogP-1.55
Rot. Bonds

About 1-methylthionin-1-ium;chloride;dihydrate

1-methylthionin-1-ium;chloride;dihydrate (PubChem CID 173043414) has the molecular formula C9H15ClO2S and a molecular weight of 222.74 g/mol. Its IUPAC name is 1-methylthionin-1-ium;chloride;dihydrate.

Molecular Properties

Compound Name1-methylthionin-1-ium;chloride;dihydrate
PubChem CID173043414
Molecular FormulaC9H15ClO2S
Molecular Weight222.74 g/mol
Exact Mass222.05
IUPAC Name1-methylthionin-1-ium;chloride;dihydrate
SMILESC[s+]1cccccccc1.O.O.[Cl-]
InChIInChI=1S/C9H11S.ClH.2H2O/c1-10-8-6-4-2-3-5-7-9-10;;;/h2-9H,1H3;1H;2*1H2/q+1;;;/p-1
InChIKeyHWBCRZCNSWOXRH-UHFFFAOYSA-M
XLogP-1.55
TPSA63.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.74
LogP ≤ 5-1.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-methylthionin-1-ium;chloride;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methylthionin-1-ium;chloride;dihydrate?
The IUPAC name of 1-methylthionin-1-ium;chloride;dihydrate (CID 173043414) is 1-methylthionin-1-ium;chloride;dihydrate.
What is the SMILES notation for 1-methylthionin-1-ium;chloride;dihydrate?
The canonical SMILES for 1-methylthionin-1-ium;chloride;dihydrate is C[s+]1cccccccc1.O.O.[Cl-].
What is the InChIKey of 1-methylthionin-1-ium;chloride;dihydrate?
The InChIKey is HWBCRZCNSWOXRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11S.ClH.2H2O/c1-10-8-6-4-2-3-5-7-9-10;;;/h2-9H,1H3;1H;2*1H2/q+1;;;/p-1.
What are the key properties of 1-methylthionin-1-ium;chloride;dihydrate?
1-methylthionin-1-ium;chloride;dihydrate has a molecular weight of 222.74 g/mol, XLogP of -1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylthionin-1-ium;chloride;dihydrate is sourced from PubChem (CID 173043414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).