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

C9H8N2S — CID 116998965

IUPAC3,4-dihydro-2H-1,4-benzothiazine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)SCCN2
InChIInChI=1S/C9H8N2S/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5,11H,3-4H2
InChIKeyXWOOGGYZOSNJNO-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.08
Rot. Bonds

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

3,4-dihydro-2H-1,4-benzothiazine-7-carbonitrile (PubChem CID 116998965) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzothiazine-7-carbonitrile.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzothiazine-7-carbonitrile
PubChem CID116998965
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name3,4-dihydro-2H-1,4-benzothiazine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)SCCN2
InChIInChI=1S/C9H8N2S/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5,11H,3-4H2
InChIKeyXWOOGGYZOSNJNO-UHFFFAOYSA-N
XLogP2.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Phenothiazine-2-carbonitrile
CID 98841
7-Methyl-1,4-benzothiazin-3(4H)-one
CID 689104
2,3-Dihydro-1,4-benzothiazine
CID 151064
10H-Phenothiazine, 3-methyl-
CID 199279
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
10H-Phenothiazine-4-carbonitrile
CID 380632
3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 24905663
10H-Phenothiazine-1-carbonitrile
CID 374035

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzothiazine-7-carbonitrile?
The IUPAC name of 3,4-dihydro-2H-1,4-benzothiazine-7-carbonitrile (CID 116998965) is 3,4-dihydro-2H-1,4-benzothiazine-7-carbonitrile.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzothiazine-7-carbonitrile?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzothiazine-7-carbonitrile is N#Cc1ccc2c(c1)SCCN2.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzothiazine-7-carbonitrile?
The InChIKey is XWOOGGYZOSNJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5,11H,3-4H2.
What are the key properties of 3,4-dihydro-2H-1,4-benzothiazine-7-carbonitrile?
3,4-dihydro-2H-1,4-benzothiazine-7-carbonitrile has a molecular weight of 176.24 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,4-benzothiazine-7-carbonitrile is sourced from PubChem (CID 116998965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).