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

C8H6ClNS — CID 29021485

IUPAC3-chloro-2H-1,4-benzothiazine
SMILESClC1=Nc2ccccc2SC1
InChIInChI=1S/C8H6ClNS/c9-8-5-11-7-4-2-1-3-6(7)10-8/h1-4H,5H2
InChIKeyFSLWOFUSZXNBII-UHFFFAOYSA-N
MW183.66 g/mol
LogP3.06
Rot. Bonds

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

3-chloro-2H-1,4-benzothiazine (PubChem CID 29021485) has the molecular formula C8H6ClNS and a molecular weight of 183.66 g/mol. Its IUPAC name is 3-chloro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name3-chloro-2H-1,4-benzothiazine
PubChem CID29021485
Molecular FormulaC8H6ClNS
Molecular Weight183.66 g/mol
Exact Mass182.99
IUPAC Name3-chloro-2H-1,4-benzothiazine
SMILESClC1=Nc2ccccc2SC1
InChIInChI=1S/C8H6ClNS/c9-8-5-11-7-4-2-1-3-6(7)10-8/h1-4H,5H2
InChIKeyFSLWOFUSZXNBII-UHFFFAOYSA-N
XLogP3.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.66
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2H-1,4-benzothiazine?
The IUPAC name of 3-chloro-2H-1,4-benzothiazine (CID 29021485) is 3-chloro-2H-1,4-benzothiazine.
What is the SMILES notation for 3-chloro-2H-1,4-benzothiazine?
The canonical SMILES for 3-chloro-2H-1,4-benzothiazine is ClC1=Nc2ccccc2SC1.
What is the InChIKey of 3-chloro-2H-1,4-benzothiazine?
The InChIKey is FSLWOFUSZXNBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNS/c9-8-5-11-7-4-2-1-3-6(7)10-8/h1-4H,5H2.
What are the key properties of 3-chloro-2H-1,4-benzothiazine?
3-chloro-2H-1,4-benzothiazine has a molecular weight of 183.66 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2H-1,4-benzothiazine is sourced from PubChem (CID 29021485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).