2,4,4a,5-tetrahydro-1H-3,1-benzothiazine

C8H11NS — CID 154250214

IUPAC2,4,4a,5-tetrahydro-1H-3,1-benzothiazine
SMILESC1=CCC2CSCNC2=C1
InChIInChI=1S/C8H11NS/c1-2-4-8-7(3-1)5-10-6-9-8/h1-2,4,7,9H,3,5-6H2
InChIKeyJRBJHDIFPLKHLP-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.74
Rot. Bonds

About 2,4,4a,5-tetrahydro-1H-3,1-benzothiazine

2,4,4a,5-tetrahydro-1H-3,1-benzothiazine (PubChem CID 154250214) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 2,4,4a,5-tetrahydro-1H-3,1-benzothiazine.

Molecular Properties

Compound Name2,4,4a,5-tetrahydro-1H-3,1-benzothiazine
PubChem CID154250214
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name2,4,4a,5-tetrahydro-1H-3,1-benzothiazine
SMILESC1=CCC2CSCNC2=C1
InChIInChI=1S/C8H11NS/c1-2-4-8-7(3-1)5-10-6-9-8/h1-2,4,7,9H,3,5-6H2
InChIKeyJRBJHDIFPLKHLP-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4,4a,5-tetrahydro-1H-benzo[h][3,1]benzothiazin-2-amine
CID 71062404
2,4,4a,5,6,7-hexahydro-1H-3,1-benzothiazine
CID 89286888
3,4,4a,5-tetrahydro-2H-1,3-benzothiazine
CID 91556148
8-methyl-3,4,8,8a-tetrahydro-2H-1lambda4,4-benzothiazine 1-oxide
CID 129043531
3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine
CID 139448440
2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine
CID 139448852
7-iodo-3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine
CID 139526477
7-Methyl-2,3,7,7a-tetrahydro-1,3-benzothiazole
CID 164071801
7-methyl-5,6,7,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine
CID 170323479

Frequently Asked Questions

What is the IUPAC name of 2,4,4a,5-tetrahydro-1H-3,1-benzothiazine?
The IUPAC name of 2,4,4a,5-tetrahydro-1H-3,1-benzothiazine (CID 154250214) is 2,4,4a,5-tetrahydro-1H-3,1-benzothiazine.
What is the SMILES notation for 2,4,4a,5-tetrahydro-1H-3,1-benzothiazine?
The canonical SMILES for 2,4,4a,5-tetrahydro-1H-3,1-benzothiazine is C1=CCC2CSCNC2=C1.
What is the InChIKey of 2,4,4a,5-tetrahydro-1H-3,1-benzothiazine?
The InChIKey is JRBJHDIFPLKHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-2-4-8-7(3-1)5-10-6-9-8/h1-2,4,7,9H,3,5-6H2.
What are the key properties of 2,4,4a,5-tetrahydro-1H-3,1-benzothiazine?
2,4,4a,5-tetrahydro-1H-3,1-benzothiazine has a molecular weight of 153.25 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4a,5-tetrahydro-1H-3,1-benzothiazine is sourced from PubChem (CID 154250214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).