2-methylthionin-1-ium;chloride;tetrahydrate

C9H19ClO4S — CID 172717982

IUPAC2-methylthionin-1-ium;chloride;tetrahydrate
SMILESCc1ccccccc[sH+]1.O.O.O.O.[Cl-]
InChIInChI=1S/C9H10S.ClH.4H2O/c1-9-7-5-3-2-4-6-8-10-9;;;;;/h2-8H,1H3;1H;4*1H2
InChIKeyGCUNWRLRTMIFHD-UHFFFAOYSA-N
MW258.77 g/mol
LogP-3.38
Rot. Bonds

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

2-methylthionin-1-ium;chloride;tetrahydrate (PubChem CID 172717982) has the molecular formula C9H19ClO4S and a molecular weight of 258.77 g/mol. Its IUPAC name is 2-methylthionin-1-ium;chloride;tetrahydrate.

Molecular Properties

Compound Name2-methylthionin-1-ium;chloride;tetrahydrate
PubChem CID172717982
Molecular FormulaC9H19ClO4S
Molecular Weight258.77 g/mol
Exact Mass258.07
IUPAC Name2-methylthionin-1-ium;chloride;tetrahydrate
SMILESCc1ccccccc[sH+]1.O.O.O.O.[Cl-]
InChIInChI=1S/C9H10S.ClH.4H2O/c1-9-7-5-3-2-4-6-8-10-9;;;;;/h2-8H,1H3;1H;4*1H2
InChIKeyGCUNWRLRTMIFHD-UHFFFAOYSA-N
XLogP-3.38
TPSA126.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 5-3.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-methylthionin-1-ium;chloride;tetrahydrate 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 2-methylthionin-1-ium;chloride;tetrahydrate?
The IUPAC name of 2-methylthionin-1-ium;chloride;tetrahydrate (CID 172717982) is 2-methylthionin-1-ium;chloride;tetrahydrate.
What is the SMILES notation for 2-methylthionin-1-ium;chloride;tetrahydrate?
The canonical SMILES for 2-methylthionin-1-ium;chloride;tetrahydrate is Cc1ccccccc[sH+]1.O.O.O.O.[Cl-].
What is the InChIKey of 2-methylthionin-1-ium;chloride;tetrahydrate?
The InChIKey is GCUNWRLRTMIFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10S.ClH.4H2O/c1-9-7-5-3-2-4-6-8-10-9;;;;;/h2-8H,1H3;1H;4*1H2.
What are the key properties of 2-methylthionin-1-ium;chloride;tetrahydrate?
2-methylthionin-1-ium;chloride;tetrahydrate has a molecular weight of 258.77 g/mol, XLogP of -3.38, 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;tetrahydrate is sourced from PubChem (CID 172717982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).