3,3-dimethyl-4H-1,4-benzothiazin-2-one

C10H11NOS — CID 115094877

IUPAC3,3-dimethyl-4H-1,4-benzothiazin-2-one
SMILESCC1(C)Nc2ccccc2SC1=O
InChIInChI=1S/C10H11NOS/c1-10(2)9(12)13-8-6-4-3-5-7(8)11-10/h3-6,11H,1-2H3
InChIKeyQPAOJYLCGYBPOD-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.51
Rot. Bonds

About 3,3-dimethyl-4H-1,4-benzothiazin-2-one

3,3-dimethyl-4H-1,4-benzothiazin-2-one (PubChem CID 115094877) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 3,3-dimethyl-4H-1,4-benzothiazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4H-1,4-benzothiazin-2-one
PubChem CID115094877
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name3,3-dimethyl-4H-1,4-benzothiazin-2-one
SMILESCC1(C)Nc2ccccc2SC1=O
InChIInChI=1S/C10H11NOS/c1-10(2)9(12)13-8-6-4-3-5-7(8)11-10/h3-6,11H,1-2H3
InChIKeyQPAOJYLCGYBPOD-UHFFFAOYSA-N
XLogP2.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;10H-phenothiazine
CID 90730014
ethane;(2Z)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one
CID 91495993
ethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one
CID 91164404
3,3-dimethyl-1,4-dihydroquinoxalin-2-one;ethane
CID 90978779
methyl 3,3-dimethyl-2-oxo-4H-1,4-benzothiazine-5-carboxylate
CID 115095853
2,2-dimethyl-4H-1,4-benzothiazin-3-one
CID 13293492
8,8-dimethyl-7-azabicyclo[4.2.0]octa-1,3,5-triene
CID 146609415
copper;10H-phenothiazine;hydrochloride
CID 70634229
boric acid;10H-phenothiazine
CID 159987394
ethylcarbamic acid;10H-phenothiazine
CID 57349508
2-(methylamino)-4H-1,2,4-benzothiadiazin-3-one
CID 70417080
CID 7012356
CID 7012356

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4H-1,4-benzothiazin-2-one?
The IUPAC name of 3,3-dimethyl-4H-1,4-benzothiazin-2-one (CID 115094877) is 3,3-dimethyl-4H-1,4-benzothiazin-2-one.
What is the SMILES notation for 3,3-dimethyl-4H-1,4-benzothiazin-2-one?
The canonical SMILES for 3,3-dimethyl-4H-1,4-benzothiazin-2-one is CC1(C)Nc2ccccc2SC1=O.
What is the InChIKey of 3,3-dimethyl-4H-1,4-benzothiazin-2-one?
The InChIKey is QPAOJYLCGYBPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c1-10(2)9(12)13-8-6-4-3-5-7(8)11-10/h3-6,11H,1-2H3.
What are the key properties of 3,3-dimethyl-4H-1,4-benzothiazin-2-one?
3,3-dimethyl-4H-1,4-benzothiazin-2-one has a molecular weight of 193.27 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4H-1,4-benzothiazin-2-one is sourced from PubChem (CID 115094877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).