3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile

C11H12N2O2S — CID 84628381

IUPAC3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
SMILESCc1ccc2c(c1)NC(C)C(C#N)S2(=O)=O
InChIInChI=1S/C11H12N2O2S/c1-7-3-4-10-9(5-7)13-8(2)11(6-12)16(10,14)15/h3-5,8,11,13H,1-2H3
InChIKeyCUUJKJZCYXMOQY-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.47
Rot. Bonds

About 3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile

3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile (PubChem CID 84628381) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
PubChem CID84628381
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
SMILESCc1ccc2c(c1)NC(C)C(C#N)S2(=O)=O
InChIInChI=1S/C11H12N2O2S/c1-7-3-4-10-9(5-7)13-8(2)11(6-12)16(10,14)15/h3-5,8,11,13H,1-2H3
InChIKeyCUUJKJZCYXMOQY-UHFFFAOYSA-N
XLogP1.47
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-fluoro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
CID 84629649
2-(3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)ethanamine
CID 84635365
5-fluoro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
CID 84629652
3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
CID 84633779
5-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
CID 84644589
5-ethyl-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
CID 84633791
2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84628383
3,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
CID 84620392
3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
CID 84639503
5-bromo-3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
CID 84646292
2-(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84628370
(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanol
CID 84625306

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
The IUPAC name of 3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile (CID 84628381) is 3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile is Cc1ccc2c(c1)NC(C)C(C#N)S2(=O)=O.
What is the InChIKey of 3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
The InChIKey is CUUJKJZCYXMOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7-3-4-10-9(5-7)13-8(2)11(6-12)16(10,14)15/h3-5,8,11,13H,1-2H3.
What are the key properties of 3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile has a molecular weight of 236.30 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 84628381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).