2-(7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile

C14H18N2S — CID 84632574

IUPAC2-(7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile
SMILESCC(C)(C)c1ccc2c(c1)SCC(CC#N)N2
InChIInChI=1S/C14H18N2S/c1-14(2,3)10-4-5-12-13(8-10)17-9-11(16-12)6-7-15/h4-5,8,11,16H,6,9H2,1-3H3
InChIKeyPEZXUBJGDXNPGR-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.78
Rot. Bonds1

About 2-(7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile

2-(7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile (PubChem CID 84632574) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-(7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile
PubChem CID84632574
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name2-(7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile
SMILESCC(C)(C)c1ccc2c(c1)SCC(CC#N)N2
InChIInChI=1S/C14H18N2S/c1-14(2,3)10-4-5-12-13(8-10)17-9-11(16-12)6-7-15/h4-5,8,11,16H,6,9H2,1-3H3
InChIKeyPEZXUBJGDXNPGR-UHFFFAOYSA-N
XLogP3.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

10H-Phenothiazine-3-carbonitrile
CID 97617
3-phenyl-3,4-dihydro-2H-1,4-benzothiazine hydrochloride
CID 16248223
1,1-dioxo-3-phenyl-3,4-dihydro-2H-1$l^{6},4-benzothiazine-2-carbonitrile
CID 15959326
3-phenyl-3,4-dihydro-2H-1,4-benzothiazine
CID 4962428
3,7-bis(1,1,3,3-tetramethylbutyl)-10H-phenothiazine
CID 82713
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
(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 69886675
3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
CID 123842421

Frequently Asked Questions

What is the IUPAC name of 2-(7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile?
The IUPAC name of 2-(7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile (CID 84632574) is 2-(7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile?
The canonical SMILES for 2-(7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile is CC(C)(C)c1ccc2c(c1)SCC(CC#N)N2.
What is the InChIKey of 2-(7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile?
The InChIKey is PEZXUBJGDXNPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-14(2,3)10-4-5-12-13(8-10)17-9-11(16-12)6-7-15/h4-5,8,11,16H,6,9H2,1-3H3.
What are the key properties of 2-(7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile?
2-(7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile has a molecular weight of 246.38 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile is sourced from PubChem (CID 84632574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).