2,4,4a,5,6,8a-hexahydro-1H-3,1-benzothiazine

C8H13NS — CID 89286887

IUPAC2,4,4a,5,6,8a-hexahydro-1H-3,1-benzothiazine
SMILESC1=CC2NCSCC2CC1
InChIInChI=1S/C8H13NS/c1-2-4-8-7(3-1)5-10-6-9-8/h2,4,7-9H,1,3,5-6H2
InChIKeyWZIFNXOSKAZXDR-UHFFFAOYSA-N
MW155.27 g/mol
LogP1.62
Rot. Bonds

About 2,4,4a,5,6,8a-hexahydro-1H-3,1-benzothiazine

2,4,4a,5,6,8a-hexahydro-1H-3,1-benzothiazine (PubChem CID 89286887) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 2,4,4a,5,6,8a-hexahydro-1H-3,1-benzothiazine.

Molecular Properties

Compound Name2,4,4a,5,6,8a-hexahydro-1H-3,1-benzothiazine
PubChem CID89286887
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name2,4,4a,5,6,8a-hexahydro-1H-3,1-benzothiazine
SMILESC1=CC2NCSCC2CC1
InChIInChI=1S/C8H13NS/c1-2-4-8-7(3-1)5-10-6-9-8/h2,4,7-9H,1,3,5-6H2
InChIKeyWZIFNXOSKAZXDR-UHFFFAOYSA-N
XLogP1.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,4a,5,6,8a-hexahydro-1H-3,1-benzothiazine?
The IUPAC name of 2,4,4a,5,6,8a-hexahydro-1H-3,1-benzothiazine (CID 89286887) is 2,4,4a,5,6,8a-hexahydro-1H-3,1-benzothiazine.
What is the SMILES notation for 2,4,4a,5,6,8a-hexahydro-1H-3,1-benzothiazine?
The canonical SMILES for 2,4,4a,5,6,8a-hexahydro-1H-3,1-benzothiazine is C1=CC2NCSCC2CC1.
What is the InChIKey of 2,4,4a,5,6,8a-hexahydro-1H-3,1-benzothiazine?
The InChIKey is WZIFNXOSKAZXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-2-4-8-7(3-1)5-10-6-9-8/h2,4,7-9H,1,3,5-6H2.
What are the key properties of 2,4,4a,5,6,8a-hexahydro-1H-3,1-benzothiazine?
2,4,4a,5,6,8a-hexahydro-1H-3,1-benzothiazine has a molecular weight of 155.27 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4a,5,6,8a-hexahydro-1H-3,1-benzothiazine is sourced from PubChem (CID 89286887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).