1-methylthionin-1-ium;chloride;trihydrate

C9H17ClO3S — CID 173033525

IUPAC1-methylthionin-1-ium;chloride;trihydrate
SMILESC[s+]1cccccccc1.O.O.O.[Cl-]
InChIInChI=1S/C9H11S.ClH.3H2O/c1-10-8-6-4-2-3-5-7-9-10;;;;/h2-9H,1H3;1H;3*1H2/q+1;;;;/p-1
InChIKeyBVNBEVHVXHFUFZ-UHFFFAOYSA-M
MW240.75 g/mol
LogP-2.37
Rot. Bonds

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

1-methylthionin-1-ium;chloride;trihydrate (PubChem CID 173033525) has the molecular formula C9H17ClO3S and a molecular weight of 240.75 g/mol. Its IUPAC name is 1-methylthionin-1-ium;chloride;trihydrate.

Molecular Properties

Compound Name1-methylthionin-1-ium;chloride;trihydrate
PubChem CID173033525
Molecular FormulaC9H17ClO3S
Molecular Weight240.75 g/mol
Exact Mass240.06
IUPAC Name1-methylthionin-1-ium;chloride;trihydrate
SMILESC[s+]1cccccccc1.O.O.O.[Cl-]
InChIInChI=1S/C9H11S.ClH.3H2O/c1-10-8-6-4-2-3-5-7-9-10;;;;/h2-9H,1H3;1H;3*1H2/q+1;;;;/p-1
InChIKeyBVNBEVHVXHFUFZ-UHFFFAOYSA-M
XLogP-2.37
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 ≤ 5-2.37
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 1-methylthionin-1-ium;chloride;trihydrate?
The IUPAC name of 1-methylthionin-1-ium;chloride;trihydrate (CID 173033525) is 1-methylthionin-1-ium;chloride;trihydrate.
What is the SMILES notation for 1-methylthionin-1-ium;chloride;trihydrate?
The canonical SMILES for 1-methylthionin-1-ium;chloride;trihydrate is C[s+]1cccccccc1.O.O.O.[Cl-].
What is the InChIKey of 1-methylthionin-1-ium;chloride;trihydrate?
The InChIKey is BVNBEVHVXHFUFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11S.ClH.3H2O/c1-10-8-6-4-2-3-5-7-9-10;;;;/h2-9H,1H3;1H;3*1H2/q+1;;;;/p-1.
What are the key properties of 1-methylthionin-1-ium;chloride;trihydrate?
1-methylthionin-1-ium;chloride;trihydrate has a molecular weight of 240.75 g/mol, XLogP of -2.37, 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;trihydrate is sourced from PubChem (CID 173033525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).