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

C8H11NS — CID 139448436

IUPAC3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine
SMILESC1=CC2NCCSC2C=C1
InChIInChI=1S/C8H11NS/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,7-9H,5-6H2
InChIKeySBBVFOHKJCODKZ-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.19
Rot. Bonds

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

3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine (PubChem CID 139448436) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine
PubChem CID139448436
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine
SMILESC1=CC2NCCSC2C=C1
InChIInChI=1S/C8H11NS/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,7-9H,5-6H2
InChIKeySBBVFOHKJCODKZ-UHFFFAOYSA-N
XLogP1.19
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 ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine?
The IUPAC name of 3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine (CID 139448436) is 3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine.
What is the SMILES notation for 3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine?
The canonical SMILES for 3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine is C1=CC2NCCSC2C=C1.
What is the InChIKey of 3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine?
The InChIKey is SBBVFOHKJCODKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,7-9H,5-6H2.
What are the key properties of 3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine?
3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine has a molecular weight of 153.25 g/mol, XLogP of 1.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine is sourced from PubChem (CID 139448436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).