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

C12H14N2S — CID 84623105

IUPAC2-(7-ethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile
SMILESCCc1ccc2c(c1)SCC(CC#N)N2
InChIInChI=1S/C12H14N2S/c1-2-9-3-4-11-12(7-9)15-8-10(14-11)5-6-13/h3-4,7,10,14H,2,5,8H2,1H3
InChIKeyMTYMYLGHUQGFJC-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.05
Rot. Bonds2

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

2-(7-ethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile (PubChem CID 84623105) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-(7-ethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-ethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile
PubChem CID84623105
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name2-(7-ethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile
SMILESCCc1ccc2c(c1)SCC(CC#N)N2
InChIInChI=1S/C12H14N2S/c1-2-9-3-4-11-12(7-9)15-8-10(14-11)5-6-13/h3-4,7,10,14H,2,5,8H2,1H3
InChIKeyMTYMYLGHUQGFJC-UHFFFAOYSA-N
XLogP3.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-Methyl-1,4-benzothiazin-3(4H)-one
CID 689104
10H-Phenothiazine, 3-methyl-
CID 199279
3-methyl-3,4-dihydro-2H-1,4-benzothiazine
CID 10558984
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-Dimethylphenothiazine
CID 614875
2,3-dimethyl-3,4-dihydro-2H-1,4-benzothiazine
CID 71755532
3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 24905663
7-Ethyl-3-fluoro-10h-phenothiazine
CID 129845080
2-Methyl-3,4-dihydro-2H-1,4-benzothiazine
CID 13183653

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile?
The IUPAC name of 2-(7-ethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile (CID 84623105) is 2-(7-ethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(7-ethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile?
The canonical SMILES for 2-(7-ethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile is CCc1ccc2c(c1)SCC(CC#N)N2.
What is the InChIKey of 2-(7-ethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile?
The InChIKey is MTYMYLGHUQGFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-2-9-3-4-11-12(7-9)15-8-10(14-11)5-6-13/h3-4,7,10,14H,2,5,8H2,1H3.
What are the key properties of 2-(7-ethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile?
2-(7-ethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile has a molecular weight of 218.32 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile is sourced from PubChem (CID 84623105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).