1H-2,3-benzothiazine-6-carbonitrile

C9H6N2S — CID 170363466

IUPAC1H-2,3-benzothiazine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)C=NSC2
InChIInChI=1S/C9H6N2S/c10-4-7-1-2-8-6-12-11-5-9(8)3-7/h1-3,5H,6H2
InChIKeyUZGOORRYCPQZSL-UHFFFAOYSA-N
MW174.23 g/mol
LogP2.14
Rot. Bonds

About 1H-2,3-benzothiazine-6-carbonitrile

1H-2,3-benzothiazine-6-carbonitrile (PubChem CID 170363466) has the molecular formula C9H6N2S and a molecular weight of 174.23 g/mol. Its IUPAC name is 1H-2,3-benzothiazine-6-carbonitrile.

Molecular Properties

Compound Name1H-2,3-benzothiazine-6-carbonitrile
PubChem CID170363466
Molecular FormulaC9H6N2S
Molecular Weight174.23 g/mol
Exact Mass174.03
IUPAC Name1H-2,3-benzothiazine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)C=NSC2
InChIInChI=1S/C9H6N2S/c10-4-7-1-2-8-6-12-11-5-9(8)3-7/h1-3,5H,6H2
InChIKeyUZGOORRYCPQZSL-UHFFFAOYSA-N
XLogP2.14
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-yl-1H-indene-5-carbonitrile
CID 158604843
10-oxo-9H-anthracene-2,6-dicarbonitrile
CID 154632317
2-cyclopropyl-1,3-dihydroisoindole-5-carbonitrile
CID 82163959
(3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 131140735
azane;benzene-1,4-dicarbonitrile
CID 174336566
(2S,3S)-3-(4-cyanophenyl)-2-methyl-2,3-dihydro-1H-indene-5-carbonitrile
CID 71187619
3H-indene-5-carbonitrile
CID 141156739
benzo[b][1]benzoxepine-3,8-dicarbonitrile
CID 13158315
3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile
CID 83980258
10-oxo-9H-thioxanthene-3-carbonitrile
CID 70623834
2-[3,5-bis(4-cyano-2-pyridinyl)cyclohexyl]pyridine-4-carbonitrile
CID 25124014
8-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 57278272

Frequently Asked Questions

What is the IUPAC name of 1H-2,3-benzothiazine-6-carbonitrile?
The IUPAC name of 1H-2,3-benzothiazine-6-carbonitrile (CID 170363466) is 1H-2,3-benzothiazine-6-carbonitrile.
What is the SMILES notation for 1H-2,3-benzothiazine-6-carbonitrile?
The canonical SMILES for 1H-2,3-benzothiazine-6-carbonitrile is N#Cc1ccc2c(c1)C=NSC2.
What is the InChIKey of 1H-2,3-benzothiazine-6-carbonitrile?
The InChIKey is UZGOORRYCPQZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S/c10-4-7-1-2-8-6-12-11-5-9(8)3-7/h1-3,5H,6H2.
What are the key properties of 1H-2,3-benzothiazine-6-carbonitrile?
1H-2,3-benzothiazine-6-carbonitrile has a molecular weight of 174.23 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-2,3-benzothiazine-6-carbonitrile is sourced from PubChem (CID 170363466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).