2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine

C8H11NS — CID 139448852

IUPAC2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine
SMILESC1=CC2CSCNC2C=C1
InChIInChI=1S/C8H11NS/c1-2-4-8-7(3-1)5-10-6-9-8/h1-4,7-9H,5-6H2
InChIKeyHONAVKKSOYJWQW-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.39
Rot. Bonds

About 2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine

2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine (PubChem CID 139448852) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine.

Molecular Properties

Compound Name2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine
PubChem CID139448852
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine
SMILESC1=CC2CSCNC2C=C1
InChIInChI=1S/C8H11NS/c1-2-4-8-7(3-1)5-10-6-9-8/h1-4,7-9H,5-6H2
InChIKeyHONAVKKSOYJWQW-UHFFFAOYSA-N
XLogP1.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine?
The IUPAC name of 2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine (CID 139448852) is 2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine.
What is the SMILES notation for 2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine?
The canonical SMILES for 2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine is C1=CC2CSCNC2C=C1.
What is the InChIKey of 2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine?
The InChIKey is HONAVKKSOYJWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-2-4-8-7(3-1)5-10-6-9-8/h1-4,7-9H,5-6H2.
What are the key properties of 2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine?
2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine has a molecular weight of 153.25 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine is sourced from PubChem (CID 139448852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).