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

C11H12N2S — CID 84620392

IUPAC3,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
SMILESCc1ccc2c(c1)NC(C)C(C#N)S2
InChIInChI=1S/C11H12N2S/c1-7-3-4-10-9(5-7)13-8(2)11(6-12)14-10/h3-5,8,11,13H,1-2H3
InChIKeyGWUMXSHQJOEOHZ-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.79
Rot. Bonds

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

3,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile (PubChem CID 84620392) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 3,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name3,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
PubChem CID84620392
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name3,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
SMILESCc1ccc2c(c1)NC(C)C(C#N)S2
InChIInChI=1S/C11H12N2S/c1-7-3-4-10-9(5-7)13-8(2)11(6-12)14-10/h3-5,8,11,13H,1-2H3
InChIKeyGWUMXSHQJOEOHZ-UHFFFAOYSA-N
XLogP2.79
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanamine
CID 84621174
3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
CID 84628381
3,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine
CID 84618482
7-methyl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile
CID 84618927
2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile
CID 84619869
3,6,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile
CID 84619886
3,5-dimethyl-2,3-dihydro-1,2-benzothiazole
CID 58047185
6-methyl-2,3-dihydro-1,3-benzothiazol-2-ol
CID 118104796
5-methyl-2,3-dihydro-1,3-benzothiazole
CID 22342374
2-(6-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanamine
CID 84621176
(2S)-2,6-dimethyl-2,3-dihydro-1H-indole
CID 130731712
(6-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol
CID 84624949

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
The IUPAC name of 3,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile (CID 84620392) is 3,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 3,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 3,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile is Cc1ccc2c(c1)NC(C)C(C#N)S2.
What is the InChIKey of 3,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
The InChIKey is GWUMXSHQJOEOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-7-3-4-10-9(5-7)13-8(2)11(6-12)14-10/h3-5,8,11,13H,1-2H3.
What are the key properties of 3,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
3,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile has a molecular weight of 204.30 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 84620392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).