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

C8H11NS — CID 91556148

IUPAC3,4,4a,5-tetrahydro-2H-1,3-benzothiazine
SMILESC1=CCC2CNCSC2=C1
InChIInChI=1S/C8H11NS/c1-2-4-8-7(3-1)5-9-6-10-8/h1-2,4,7,9H,3,5-6H2
InChIKeyGKUKVJRJJUDTOW-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.74
Rot. Bonds

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

3,4,4a,5-tetrahydro-2H-1,3-benzothiazine (PubChem CID 91556148) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 3,4,4a,5-tetrahydro-2H-1,3-benzothiazine.

Molecular Properties

Compound Name3,4,4a,5-tetrahydro-2H-1,3-benzothiazine
PubChem CID91556148
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name3,4,4a,5-tetrahydro-2H-1,3-benzothiazine
SMILESC1=CCC2CNCSC2=C1
InChIInChI=1S/C8H11NS/c1-2-4-8-7(3-1)5-9-6-10-8/h1-2,4,7,9H,3,5-6H2
InChIKeyGKUKVJRJJUDTOW-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

4-Methylsulfanyl-1,2,3,8a-tetrahydroisoquinoline
CID 123854566
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
(8aR)-3,4,4a,8a-tetrahydro-2H-1lambda6,3-benzothiazine 1,1-dioxide
CID 143357404
3,4,6,7-tetrahydro-2H-1,3-benzothiazine
CID 144056553
2,4,4a,5-tetrahydro-1H-3,1-benzothiazine
CID 154250214
3-(Cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine
CID 166104305

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5-tetrahydro-2H-1,3-benzothiazine?
The IUPAC name of 3,4,4a,5-tetrahydro-2H-1,3-benzothiazine (CID 91556148) is 3,4,4a,5-tetrahydro-2H-1,3-benzothiazine.
What is the SMILES notation for 3,4,4a,5-tetrahydro-2H-1,3-benzothiazine?
The canonical SMILES for 3,4,4a,5-tetrahydro-2H-1,3-benzothiazine is C1=CCC2CNCSC2=C1.
What is the InChIKey of 3,4,4a,5-tetrahydro-2H-1,3-benzothiazine?
The InChIKey is GKUKVJRJJUDTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-2-4-8-7(3-1)5-9-6-10-8/h1-2,4,7,9H,3,5-6H2.
What are the key properties of 3,4,4a,5-tetrahydro-2H-1,3-benzothiazine?
3,4,4a,5-tetrahydro-2H-1,3-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 3,4,4a,5-tetrahydro-2H-1,3-benzothiazine is sourced from PubChem (CID 91556148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).