7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile

C13H16N2S — CID 84627250

IUPAC7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)SCC(C#N)N2
InChIInChI=1S/C13H16N2S/c1-13(2,3)9-4-5-11-12(6-9)16-8-10(7-14)15-11/h4-6,10,15H,8H2,1-3H3
InChIKeySGRSKXMASRYACC-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.39
Rot. Bonds

About 7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile

7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile (PubChem CID 84627250) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile.

Molecular Properties

Compound Name7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile
PubChem CID84627250
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)SCC(C#N)N2
InChIInChI=1S/C13H16N2S/c1-13(2,3)9-4-5-11-12(6-9)16-8-10(7-14)15-11/h4-6,10,15H,8H2,1-3H3
InChIKeySGRSKXMASRYACC-UHFFFAOYSA-N
XLogP3.39
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-3,4-dihydro-2H-1,4-benzothiazine hydrochloride
CID 16248223
3-phenyl-3,4-dihydro-2H-1,4-benzothiazine
CID 4962428
3-(3-tert-Butyl-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine--hydrogen chloride (1/1)
CID 114319
3,7-bis(1,1,3,3-tetramethylbutyl)-10H-phenothiazine
CID 82713
3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 24905663
3,7-Di-tert-butyl-10H-phenothiazine
CID 22081245
3-tert-Butyl-10H-phenothiazine
CID 22081246
7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 22735252
2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 22735321
(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 22954227
(2R,3R)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 59771317
(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 69886675

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile?
The IUPAC name of 7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile (CID 84627250) is 7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile.
What is the SMILES notation for 7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile?
The canonical SMILES for 7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile is CC(C)(C)c1ccc2c(c1)SCC(C#N)N2.
What is the InChIKey of 7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile?
The InChIKey is SGRSKXMASRYACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-13(2,3)9-4-5-11-12(6-9)16-8-10(7-14)15-11/h4-6,10,15H,8H2,1-3H3.
What are the key properties of 7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile?
7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile has a molecular weight of 232.35 g/mol, XLogP of 3.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile is sourced from PubChem (CID 84627250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).