2-methylphenothiazin-3-one

C13H9NOS — CID 22311479

IUPAC2-methylphenothiazin-3-one
SMILESCc1cc2nc3ccccc3sc-2cc1=O
InChIInChI=1S/C13H9NOS/c1-8-6-10-13(7-11(8)15)16-12-5-3-2-4-9(12)14-10/h2-7H,1H3
InChIKeyWCRLZFOXWGIXGP-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.07
Rot. Bonds

About 2-methylphenothiazin-3-one

2-methylphenothiazin-3-one (PubChem CID 22311479) has the molecular formula C13H9NOS and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-methylphenothiazin-3-one.

Molecular Properties

Compound Name2-methylphenothiazin-3-one
PubChem CID22311479
Molecular FormulaC13H9NOS
Molecular Weight227.29 g/mol
Exact Mass227.04
IUPAC Name2-methylphenothiazin-3-one
SMILESCc1cc2nc3ccccc3sc-2cc1=O
InChIInChI=1S/C13H9NOS/c1-8-6-10-13(7-11(8)15)16-12-5-3-2-4-9(12)14-10/h2-7H,1H3
InChIKeyWCRLZFOXWGIXGP-UHFFFAOYSA-N
XLogP3.07
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylphenothiazin-3-one?
The IUPAC name of 2-methylphenothiazin-3-one (CID 22311479) is 2-methylphenothiazin-3-one.
What is the SMILES notation for 2-methylphenothiazin-3-one?
The canonical SMILES for 2-methylphenothiazin-3-one is Cc1cc2nc3ccccc3sc-2cc1=O.
What is the InChIKey of 2-methylphenothiazin-3-one?
The InChIKey is WCRLZFOXWGIXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS/c1-8-6-10-13(7-11(8)15)16-12-5-3-2-4-9(12)14-10/h2-7H,1H3.
What are the key properties of 2-methylphenothiazin-3-one?
2-methylphenothiazin-3-one has a molecular weight of 227.29 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylphenothiazin-3-one is sourced from PubChem (CID 22311479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).