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

C11H12N2O2S — CID 84628364

IUPAC3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
SMILESCC1C(C#N)S(=O)(=O)c2ccccc2N1C
InChIInChI=1S/C11H12N2O2S/c1-8-11(7-12)16(14,15)10-6-4-3-5-9(10)13(8)2/h3-6,8,11H,1-2H3
InChIKeyHGFIOMDJXFJMSR-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.19
Rot. Bonds

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

3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile (PubChem CID 84628364) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
PubChem CID84628364
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
SMILESCC1C(C#N)S(=O)(=O)c2ccccc2N1C
InChIInChI=1S/C11H12N2O2S/c1-8-11(7-12)16(14,15)10-6-4-3-5-9(10)13(8)2/h3-6,8,11H,1-2H3
InChIKeyHGFIOMDJXFJMSR-UHFFFAOYSA-N
XLogP1.19
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile?
The IUPAC name of 3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile (CID 84628364) is 3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile is CC1C(C#N)S(=O)(=O)c2ccccc2N1C.
What is the InChIKey of 3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile?
The InChIKey is HGFIOMDJXFJMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-8-11(7-12)16(14,15)10-6-4-3-5-9(10)13(8)2/h3-6,8,11H,1-2H3.
What are the key properties of 3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile?
3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile has a molecular weight of 236.30 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 84628364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).