(2E)-2-methylthionin-1-ium;chloride;hydrate

C9H13ClOS — CID 172762870

IUPAC(2E)-2-methylthionin-1-ium;chloride;hydrate
SMILESCc1ccccccc[sH+]1.O.[Cl-]
InChIInChI=1S/C9H10S.ClH.H2O/c1-9-7-5-3-2-4-6-8-10-9;;/h2-8H,1H3;1H;1H2/b4-2?,5-3?,8-6?,9-7+;;
InChIKeyLXQCLHQAJVBFGN-QAZISPGJSA-N
MW204.72 g/mol
LogP-0.91
Rot. Bonds

About (2E)-2-methylthionin-1-ium;chloride;hydrate

(2E)-2-methylthionin-1-ium;chloride;hydrate (PubChem CID 172762870) has the molecular formula C9H13ClOS and a molecular weight of 204.72 g/mol. Its IUPAC name is (2E)-2-methylthionin-1-ium;chloride;hydrate.

Molecular Properties

Compound Name(2E)-2-methylthionin-1-ium;chloride;hydrate
PubChem CID172762870
Molecular FormulaC9H13ClOS
Molecular Weight204.72 g/mol
Exact Mass204.04
IUPAC Name(2E)-2-methylthionin-1-ium;chloride;hydrate
SMILESCc1ccccccc[sH+]1.O.[Cl-]
InChIInChI=1S/C9H10S.ClH.H2O/c1-9-7-5-3-2-4-6-8-10-9;;/h2-8H,1H3;1H;1H2/b4-2?,5-3?,8-6?,9-7+;;
InChIKeyLXQCLHQAJVBFGN-QAZISPGJSA-N
XLogP-0.91
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.72
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2E)-2-methylthionin-1-ium;chloride;hydrate 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 (2E)-2-methylthionin-1-ium;chloride;hydrate?
The IUPAC name of (2E)-2-methylthionin-1-ium;chloride;hydrate (CID 172762870) is (2E)-2-methylthionin-1-ium;chloride;hydrate.
What is the SMILES notation for (2E)-2-methylthionin-1-ium;chloride;hydrate?
The canonical SMILES for (2E)-2-methylthionin-1-ium;chloride;hydrate is Cc1ccccccc[sH+]1.O.[Cl-].
What is the InChIKey of (2E)-2-methylthionin-1-ium;chloride;hydrate?
The InChIKey is LXQCLHQAJVBFGN-QAZISPGJSA-N. The full InChI is InChI=1S/C9H10S.ClH.H2O/c1-9-7-5-3-2-4-6-8-10-9;;/h2-8H,1H3;1H;1H2/b4-2?,5-3?,8-6?,9-7+;;.
What are the key properties of (2E)-2-methylthionin-1-ium;chloride;hydrate?
(2E)-2-methylthionin-1-ium;chloride;hydrate has a molecular weight of 204.72 g/mol, XLogP of -0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-methylthionin-1-ium;chloride;hydrate is sourced from PubChem (CID 172762870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).