phenothiazin-10-ium 10-oxide

C12H8NOS+ — CID 91112491

IUPACphenothiazin-10-ium 10-oxide
SMILESO=[n+]1c2ccccc2sc2ccccc21
InChIInChI=1S/C12H8NOS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H/q+1
InChIKeyBKGSZRFMYFTMIL-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.97
Rot. Bonds

About phenothiazin-10-ium 10-oxide

phenothiazin-10-ium 10-oxide (PubChem CID 91112491) has the molecular formula C12H8NOS+ and a molecular weight of 214.27 g/mol. Its IUPAC name is phenothiazin-10-ium 10-oxide.

Molecular Properties

Compound Namephenothiazin-10-ium 10-oxide
PubChem CID91112491
Molecular FormulaC12H8NOS+
Molecular Weight214.27 g/mol
Exact Mass214.03
IUPAC Namephenothiazin-10-ium 10-oxide
SMILESO=[n+]1c2ccccc2sc2ccccc21
InChIInChI=1S/C12H8NOS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H/q+1
InChIKeyBKGSZRFMYFTMIL-UHFFFAOYSA-N
XLogP2.97
TPSA22.97 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze phenothiazin-10-ium 10-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenothiazin-10-ium 10-oxide?
The IUPAC name of phenothiazin-10-ium 10-oxide (CID 91112491) is phenothiazin-10-ium 10-oxide.
What is the SMILES notation for phenothiazin-10-ium 10-oxide?
The canonical SMILES for phenothiazin-10-ium 10-oxide is O=[n+]1c2ccccc2sc2ccccc21.
What is the InChIKey of phenothiazin-10-ium 10-oxide?
The InChIKey is BKGSZRFMYFTMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8NOS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H/q+1.
What are the key properties of phenothiazin-10-ium 10-oxide?
phenothiazin-10-ium 10-oxide has a molecular weight of 214.27 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenothiazin-10-ium 10-oxide is sourced from PubChem (CID 91112491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).