3-methyl-1,3-benzothiazin-3-ium-2-one

C9H8NOS+ — CID 20783899

IUPAC3-methyl-1,3-benzothiazin-3-ium-2-one
SMILESC[n+]1cc2ccccc2sc1=O
InChIInChI=1S/C9H8NOS/c1-10-6-7-4-2-3-5-8(7)12-9(10)11/h2-6H,1H3/q+1
InChIKeyMXBHIABBPLSMRL-UHFFFAOYSA-N
MW178.24 g/mol
LogP1.09
Rot. Bonds

About 3-methyl-1,3-benzothiazin-3-ium-2-one

3-methyl-1,3-benzothiazin-3-ium-2-one (PubChem CID 20783899) has the molecular formula C9H8NOS+ and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-methyl-1,3-benzothiazin-3-ium-2-one.

Molecular Properties

Compound Name3-methyl-1,3-benzothiazin-3-ium-2-one
PubChem CID20783899
Molecular FormulaC9H8NOS+
Molecular Weight178.24 g/mol
Exact Mass178.03
IUPAC Name3-methyl-1,3-benzothiazin-3-ium-2-one
SMILESC[n+]1cc2ccccc2sc1=O
InChIInChI=1S/C9H8NOS/c1-10-6-7-4-2-3-5-8(7)12-9(10)11/h2-6H,1H3/q+1
InChIKeyMXBHIABBPLSMRL-UHFFFAOYSA-N
XLogP1.09
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-1,3-benzothiazin-3-ium-2-one with MolForge

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

Launch Full Analysis

Related Compounds

S-(2-methylphenyl) N,N-dimethylcarbamothioate
CID 14400693
1,3-Benzothiazine
CID 18989167
1,3-Benzothiazin-2-one
CID 22939514
1,3-Benzothiazinone
CID 68455633
7-fluoro-2H-1,3-benzothiazine
CID 176155598
6-fluoro-2H-1,3-benzothiazine
CID 176155602
8-Fluoro-2,2-dimethyl-1,3-benzothiazine
CID 176389943
Carbamothioic acid, diethyl-, S-(2-methylphenyl) ester
CID 11172111
N,N-di(propan-2-yl)-2H-1,3-benzothiazin-2-amine
CID 135000976
N,N-diethyl-2H-1,3-benzothiazin-2-amine
CID 135056712
S-(2-prop-2-enylphenyl) N,N-dimethylcarbamothioate
CID 19767771
4-Tert-butyl-1,3-benzothiazin-2-one
CID 20750235

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,3-benzothiazin-3-ium-2-one?
The IUPAC name of 3-methyl-1,3-benzothiazin-3-ium-2-one (CID 20783899) is 3-methyl-1,3-benzothiazin-3-ium-2-one.
What is the SMILES notation for 3-methyl-1,3-benzothiazin-3-ium-2-one?
The canonical SMILES for 3-methyl-1,3-benzothiazin-3-ium-2-one is C[n+]1cc2ccccc2sc1=O.
What is the InChIKey of 3-methyl-1,3-benzothiazin-3-ium-2-one?
The InChIKey is MXBHIABBPLSMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8NOS/c1-10-6-7-4-2-3-5-8(7)12-9(10)11/h2-6H,1H3/q+1.
What are the key properties of 3-methyl-1,3-benzothiazin-3-ium-2-one?
3-methyl-1,3-benzothiazin-3-ium-2-one has a molecular weight of 178.24 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,3-benzothiazin-3-ium-2-one is sourced from PubChem (CID 20783899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).