1-methylthionin-1-ium;pentahydrate

C9H21O5S+ — CID 173041234

IUPAC1-methylthionin-1-ium;pentahydrate
SMILESC[s+]1cccccccc1.O.O.O.O.O
InChIInChI=1S/C9H11S.5H2O/c1-10-8-6-4-2-3-5-7-9-10;;;;;/h2-9H,1H3;5*1H2/q+1;;;;;
InChIKeyZYASCGSUFVMGGA-UHFFFAOYSA-N
MW241.33 g/mol
LogP-1.03
Rot. Bonds

About 1-methylthionin-1-ium;pentahydrate

1-methylthionin-1-ium;pentahydrate (PubChem CID 173041234) has the molecular formula C9H21O5S+ and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-methylthionin-1-ium;pentahydrate.

Molecular Properties

Compound Name1-methylthionin-1-ium;pentahydrate
PubChem CID173041234
Molecular FormulaC9H21O5S+
Molecular Weight241.33 g/mol
Exact Mass241.11
IUPAC Name1-methylthionin-1-ium;pentahydrate
SMILESC[s+]1cccccccc1.O.O.O.O.O
InChIInChI=1S/C9H11S.5H2O/c1-10-8-6-4-2-3-5-7-9-10;;;;;/h2-9H,1H3;5*1H2/q+1;;;;;
InChIKeyZYASCGSUFVMGGA-UHFFFAOYSA-N
XLogP-1.03
TPSA157.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 5-1.03
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;pentahydrate?
The IUPAC name of 1-methylthionin-1-ium;pentahydrate (CID 173041234) is 1-methylthionin-1-ium;pentahydrate.
What is the SMILES notation for 1-methylthionin-1-ium;pentahydrate?
The canonical SMILES for 1-methylthionin-1-ium;pentahydrate is C[s+]1cccccccc1.O.O.O.O.O.
What is the InChIKey of 1-methylthionin-1-ium;pentahydrate?
The InChIKey is ZYASCGSUFVMGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11S.5H2O/c1-10-8-6-4-2-3-5-7-9-10;;;;;/h2-9H,1H3;5*1H2/q+1;;;;;.
What are the key properties of 1-methylthionin-1-ium;pentahydrate?
1-methylthionin-1-ium;pentahydrate has a molecular weight of 241.33 g/mol, XLogP of -1.03, 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;pentahydrate is sourced from PubChem (CID 173041234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).