2-methylthionin-1-ium;chloride;dihydrate

C9H15ClO2S — CID 86670912

IUPAC2-methylthionin-1-ium;chloride;dihydrate
SMILESCc1ccccccc[sH+]1.O.O.[Cl-]
InChIInChI=1S/C9H10S.ClH.2H2O/c1-9-7-5-3-2-4-6-8-10-9;;;/h2-8H,1H3;1H;2*1H2
InChIKeySJKVVACCWFIKCO-UHFFFAOYSA-N
MW222.74 g/mol
LogP-1.73
Rot. Bonds

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

2-methylthionin-1-ium;chloride;dihydrate (PubChem CID 86670912) has the molecular formula C9H15ClO2S and a molecular weight of 222.74 g/mol. Its IUPAC name is 2-methylthionin-1-ium;chloride;dihydrate.

Molecular Properties

Compound Name2-methylthionin-1-ium;chloride;dihydrate
PubChem CID86670912
Molecular FormulaC9H15ClO2S
Molecular Weight222.74 g/mol
Exact Mass222.05
IUPAC Name2-methylthionin-1-ium;chloride;dihydrate
SMILESCc1ccccccc[sH+]1.O.O.[Cl-]
InChIInChI=1S/C9H10S.ClH.2H2O/c1-9-7-5-3-2-4-6-8-10-9;;;/h2-8H,1H3;1H;2*1H2
InChIKeySJKVVACCWFIKCO-UHFFFAOYSA-N
XLogP-1.73
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 ≤ 5-1.73
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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Frequently Asked Questions

What is the IUPAC name of 2-methylthionin-1-ium;chloride;dihydrate?
The IUPAC name of 2-methylthionin-1-ium;chloride;dihydrate (CID 86670912) is 2-methylthionin-1-ium;chloride;dihydrate.
What is the SMILES notation for 2-methylthionin-1-ium;chloride;dihydrate?
The canonical SMILES for 2-methylthionin-1-ium;chloride;dihydrate is Cc1ccccccc[sH+]1.O.O.[Cl-].
What is the InChIKey of 2-methylthionin-1-ium;chloride;dihydrate?
The InChIKey is SJKVVACCWFIKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10S.ClH.2H2O/c1-9-7-5-3-2-4-6-8-10-9;;;/h2-8H,1H3;1H;2*1H2.
What are the key properties of 2-methylthionin-1-ium;chloride;dihydrate?
2-methylthionin-1-ium;chloride;dihydrate has a molecular weight of 222.74 g/mol, XLogP of -1.73, 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;dihydrate is sourced from PubChem (CID 86670912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).