3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-2,2-dimethylpropanenitrile

C13H16N2S — CID 116999263

IUPAC3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)Cc1ccc2c(c1)NCCS2
InChIInChI=1S/C13H16N2S/c1-13(2,9-14)8-10-3-4-12-11(7-10)15-5-6-16-12/h3-4,7,15H,5-6,8H2,1-2H3
InChIKeyMYJDBXULUKNJFN-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.30
Rot. Bonds2

About 3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-2,2-dimethylpropanenitrile

3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-2,2-dimethylpropanenitrile (PubChem CID 116999263) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-2,2-dimethylpropanenitrile
PubChem CID116999263
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)Cc1ccc2c(c1)NCCS2
InChIInChI=1S/C13H16N2S/c1-13(2,9-14)8-10-3-4-12-11(7-10)15-5-6-16-12/h3-4,7,15H,5-6,8H2,1-2H3
InChIKeyMYJDBXULUKNJFN-UHFFFAOYSA-N
XLogP3.30
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-2,2-dimethylpropanenitrile (CID 116999263) is 3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-2,2-dimethylpropanenitrile is CC(C)(C#N)Cc1ccc2c(c1)NCCS2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-2,2-dimethylpropanenitrile?
The InChIKey is MYJDBXULUKNJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-13(2,9-14)8-10-3-4-12-11(7-10)15-5-6-16-12/h3-4,7,15H,5-6,8H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-2,2-dimethylpropanenitrile?
3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-2,2-dimethylpropanenitrile has a molecular weight of 232.35 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 116999263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).