1-methylthionin-1-ium

C9H11S+ — CID 74069730

IUPAC1-methylthionin-1-ium
SMILESC[s+]1cccccccc1
InChIInChI=1S/C9H11S/c1-10-8-6-4-2-3-5-7-9-10/h2-9H,1H3/q+1
InChIKeyVXOOXGQVNOBSRC-UHFFFAOYSA-N
MW151.25 g/mol
LogP3.10
Rot. Bonds

About 1-methylthionin-1-ium

1-methylthionin-1-ium (PubChem CID 74069730) has the molecular formula C9H11S+ and a molecular weight of 151.25 g/mol. Its IUPAC name is 1-methylthionin-1-ium.

Molecular Properties

Compound Name1-methylthionin-1-ium
PubChem CID74069730
Molecular FormulaC9H11S+
Molecular Weight151.25 g/mol
Exact Mass151.06
IUPAC Name1-methylthionin-1-ium
SMILESC[s+]1cccccccc1
InChIInChI=1S/C9H11S/c1-10-8-6-4-2-3-5-7-9-10/h2-9H,1H3/q+1
InChIKeyVXOOXGQVNOBSRC-UHFFFAOYSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 53.10
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?
The IUPAC name of 1-methylthionin-1-ium (CID 74069730) is 1-methylthionin-1-ium.
What is the SMILES notation for 1-methylthionin-1-ium?
The canonical SMILES for 1-methylthionin-1-ium is C[s+]1cccccccc1.
What is the InChIKey of 1-methylthionin-1-ium?
The InChIKey is VXOOXGQVNOBSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11S/c1-10-8-6-4-2-3-5-7-9-10/h2-9H,1H3/q+1.
What are the key properties of 1-methylthionin-1-ium?
1-methylthionin-1-ium has a molecular weight of 151.25 g/mol, XLogP of 3.10, 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 is sourced from PubChem (CID 74069730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).