3,4,5,6,7,8-hexahydro-2H-1,4-benzothiazine

C8H13NS — CID 12998651

IUPAC3,4,5,6,7,8-hexahydro-2H-1,4-benzothiazine
SMILESC1CCC2=C(C1)NCCS2
InChIInChI=1S/C8H13NS/c1-2-4-8-7(3-1)9-5-6-10-8/h9H,1-6H2
InChIKeyFLIFVJFYTIANOM-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.11
Rot. Bonds

About 3,4,5,6,7,8-hexahydro-2H-1,4-benzothiazine

3,4,5,6,7,8-hexahydro-2H-1,4-benzothiazine (PubChem CID 12998651) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 3,4,5,6,7,8-hexahydro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name3,4,5,6,7,8-hexahydro-2H-1,4-benzothiazine
PubChem CID12998651
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name3,4,5,6,7,8-hexahydro-2H-1,4-benzothiazine
SMILESC1CCC2=C(C1)NCCS2
InChIInChI=1S/C8H13NS/c1-2-4-8-7(3-1)9-5-6-10-8/h9H,1-6H2
InChIKeyFLIFVJFYTIANOM-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7,8-hexahydro-2H-1,4-benzothiazine?
The IUPAC name of 3,4,5,6,7,8-hexahydro-2H-1,4-benzothiazine (CID 12998651) is 3,4,5,6,7,8-hexahydro-2H-1,4-benzothiazine.
What is the SMILES notation for 3,4,5,6,7,8-hexahydro-2H-1,4-benzothiazine?
The canonical SMILES for 3,4,5,6,7,8-hexahydro-2H-1,4-benzothiazine is C1CCC2=C(C1)NCCS2.
What is the InChIKey of 3,4,5,6,7,8-hexahydro-2H-1,4-benzothiazine?
The InChIKey is FLIFVJFYTIANOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-2-4-8-7(3-1)9-5-6-10-8/h9H,1-6H2.
What are the key properties of 3,4,5,6,7,8-hexahydro-2H-1,4-benzothiazine?
3,4,5,6,7,8-hexahydro-2H-1,4-benzothiazine has a molecular weight of 155.27 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7,8-hexahydro-2H-1,4-benzothiazine is sourced from PubChem (CID 12998651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).