2H-3,1-benzothiazine

C8H7NS — CID 19086887

IUPAC2H-3,1-benzothiazine
SMILESC1=c2ccccc2=NCS1
InChIInChI=1S/C8H7NS/c1-2-4-8-7(3-1)5-10-6-9-8/h1-5H,6H2
InChIKeyCURPPPMZYPWREO-UHFFFAOYSA-N
MW149.22 g/mol
LogP0.75
Rot. Bonds

About 2H-3,1-benzothiazine

2H-3,1-benzothiazine (PubChem CID 19086887) has the molecular formula C8H7NS and a molecular weight of 149.22 g/mol. Its IUPAC name is 2H-3,1-benzothiazine.

Molecular Properties

Compound Name2H-3,1-benzothiazine
PubChem CID19086887
Molecular FormulaC8H7NS
Molecular Weight149.22 g/mol
Exact Mass149.03
IUPAC Name2H-3,1-benzothiazine
SMILESC1=c2ccccc2=NCS1
InChIInChI=1S/C8H7NS/c1-2-4-8-7(3-1)5-10-6-9-8/h1-5H,6H2
InChIKeyCURPPPMZYPWREO-UHFFFAOYSA-N
XLogP0.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2H-3,1-benzothiazine?
The IUPAC name of 2H-3,1-benzothiazine (CID 19086887) is 2H-3,1-benzothiazine.
What is the SMILES notation for 2H-3,1-benzothiazine?
The canonical SMILES for 2H-3,1-benzothiazine is C1=c2ccccc2=NCS1.
What is the InChIKey of 2H-3,1-benzothiazine?
The InChIKey is CURPPPMZYPWREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS/c1-2-4-8-7(3-1)5-10-6-9-8/h1-5H,6H2.
What are the key properties of 2H-3,1-benzothiazine?
2H-3,1-benzothiazine has a molecular weight of 149.22 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-3,1-benzothiazine is sourced from PubChem (CID 19086887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).