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

C13H16N2S — CID 84627249

IUPAC2-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile
SMILESCC(C)c1ccc2c(c1)SCC(CC#N)N2
InChIInChI=1S/C13H16N2S/c1-9(2)10-3-4-12-13(7-10)16-8-11(15-12)5-6-14/h3-4,7,9,11,15H,5,8H2,1-2H3
InChIKeyUCJLRLNLSHBLLL-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.61
Rot. Bonds2

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

2-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile (PubChem CID 84627249) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 2-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile
PubChem CID84627249
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name2-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile
SMILESCC(C)c1ccc2c(c1)SCC(CC#N)N2
InChIInChI=1S/C13H16N2S/c1-9(2)10-3-4-12-13(7-10)16-8-11(15-12)5-6-14/h3-4,7,9,11,15H,5,8H2,1-2H3
InChIKeyUCJLRLNLSHBLLL-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

10H-Phenothiazine-3-carbonitrile
CID 97617
10H-Phenothiazine, 3,7-diisooctyl-
CID 168806
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-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 24905663
10-[3-(Dimethylamino)-2-methylpropyl]phenothiazine-3-carbonitrile
CID 113917
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 2-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile?
The IUPAC name of 2-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile (CID 84627249) is 2-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile?
The canonical SMILES for 2-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile is CC(C)c1ccc2c(c1)SCC(CC#N)N2.
What is the InChIKey of 2-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile?
The InChIKey is UCJLRLNLSHBLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-9(2)10-3-4-12-13(7-10)16-8-11(15-12)5-6-14/h3-4,7,9,11,15H,5,8H2,1-2H3.
What are the key properties of 2-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile?
2-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile has a molecular weight of 232.35 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile is sourced from PubChem (CID 84627249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).