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

C9H6N2S — CID 15360066

IUPAC4H-3,1-benzothiazine-2-carbonitrile
SMILESN#CC1=Nc2ccccc2CS1
InChIInChI=1S/C9H6N2S/c10-5-9-11-8-4-2-1-3-7(8)6-12-9/h1-4H,6H2
InChIKeyMIGRQVZPANFZJC-UHFFFAOYSA-N
MW174.23 g/mol
LogP2.49
Rot. Bonds

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

4H-3,1-benzothiazine-2-carbonitrile (PubChem CID 15360066) has the molecular formula C9H6N2S and a molecular weight of 174.23 g/mol. Its IUPAC name is 4H-3,1-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name4H-3,1-benzothiazine-2-carbonitrile
PubChem CID15360066
Molecular FormulaC9H6N2S
Molecular Weight174.23 g/mol
Exact Mass174.03
IUPAC Name4H-3,1-benzothiazine-2-carbonitrile
SMILESN#CC1=Nc2ccccc2CS1
InChIInChI=1S/C9H6N2S/c10-5-9-11-8-4-2-1-3-7(8)6-12-9/h1-4H,6H2
InChIKeyMIGRQVZPANFZJC-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4H-3,1-benzothiazine-2-carbonitrile?
The IUPAC name of 4H-3,1-benzothiazine-2-carbonitrile (CID 15360066) is 4H-3,1-benzothiazine-2-carbonitrile.
What is the SMILES notation for 4H-3,1-benzothiazine-2-carbonitrile?
The canonical SMILES for 4H-3,1-benzothiazine-2-carbonitrile is N#CC1=Nc2ccccc2CS1.
What is the InChIKey of 4H-3,1-benzothiazine-2-carbonitrile?
The InChIKey is MIGRQVZPANFZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S/c10-5-9-11-8-4-2-1-3-7(8)6-12-9/h1-4H,6H2.
What are the key properties of 4H-3,1-benzothiazine-2-carbonitrile?
4H-3,1-benzothiazine-2-carbonitrile has a molecular weight of 174.23 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-3,1-benzothiazine-2-carbonitrile is sourced from PubChem (CID 15360066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).