1-methylthionin-1-ium;chloride;pentahydrate

C9H21ClO5S — CID 173041283

IUPAC1-methylthionin-1-ium;chloride;pentahydrate
SMILESC[s+]1cccccccc1.O.O.O.O.O.[Cl-]
InChIInChI=1S/C9H11S.ClH.5H2O/c1-10-8-6-4-2-3-5-7-9-10;;;;;;/h2-9H,1H3;1H;5*1H2/q+1;;;;;;/p-1
InChIKeyQUJBDQGRLGIHLP-UHFFFAOYSA-M
MW276.78 g/mol
LogP-4.02
Rot. Bonds

About 1-methylthionin-1-ium;chloride;pentahydrate

1-methylthionin-1-ium;chloride;pentahydrate (PubChem CID 173041283) has the molecular formula C9H21ClO5S and a molecular weight of 276.78 g/mol. Its IUPAC name is 1-methylthionin-1-ium;chloride;pentahydrate.

Molecular Properties

Compound Name1-methylthionin-1-ium;chloride;pentahydrate
PubChem CID173041283
Molecular FormulaC9H21ClO5S
Molecular Weight276.78 g/mol
Exact Mass276.08
IUPAC Name1-methylthionin-1-ium;chloride;pentahydrate
SMILESC[s+]1cccccccc1.O.O.O.O.O.[Cl-]
InChIInChI=1S/C9H11S.ClH.5H2O/c1-10-8-6-4-2-3-5-7-9-10;;;;;;/h2-9H,1H3;1H;5*1H2/q+1;;;;;;/p-1
InChIKeyQUJBDQGRLGIHLP-UHFFFAOYSA-M
XLogP-4.02
TPSA157.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.78
LogP ≤ 5-4.02
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;pentahydrate?
The IUPAC name of 1-methylthionin-1-ium;chloride;pentahydrate (CID 173041283) is 1-methylthionin-1-ium;chloride;pentahydrate.
What is the SMILES notation for 1-methylthionin-1-ium;chloride;pentahydrate?
The canonical SMILES for 1-methylthionin-1-ium;chloride;pentahydrate is C[s+]1cccccccc1.O.O.O.O.O.[Cl-].
What is the InChIKey of 1-methylthionin-1-ium;chloride;pentahydrate?
The InChIKey is QUJBDQGRLGIHLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11S.ClH.5H2O/c1-10-8-6-4-2-3-5-7-9-10;;;;;;/h2-9H,1H3;1H;5*1H2/q+1;;;;;;/p-1.
What are the key properties of 1-methylthionin-1-ium;chloride;pentahydrate?
1-methylthionin-1-ium;chloride;pentahydrate has a molecular weight of 276.78 g/mol, XLogP of -4.02, 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;pentahydrate is sourced from PubChem (CID 173041283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).