8-methyl-3,4,8,8a-tetrahydro-2H-1λ4,4-benzothiazine 1-oxide

C9H13NOS — CID 129043531

IUPAC8-methyl-3,4,8,8a-tetrahydro-2H-1λ4,4-benzothiazine 1-oxide
SMILESCC1C=CC=C2NCCS(=O)C21
InChIInChI=1S/C9H13NOS/c1-7-3-2-4-8-9(7)12(11)6-5-10-8/h2-4,7,9-10H,5-6H2,1H3
InChIKeyQCFODLNGHRTFCR-UHFFFAOYSA-N
MW183.28 g/mol
LogP0.80
Rot. Bonds

About 8-methyl-3,4,8,8a-tetrahydro-2H-1λ4,4-benzothiazine 1-oxide

8-methyl-3,4,8,8a-tetrahydro-2H-1λ4,4-benzothiazine 1-oxide (PubChem CID 129043531) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 8-methyl-3,4,8,8a-tetrahydro-2H-1λ4,4-benzothiazine 1-oxide.

Molecular Properties

Compound Name8-methyl-3,4,8,8a-tetrahydro-2H-1λ4,4-benzothiazine 1-oxide
PubChem CID129043531
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name8-methyl-3,4,8,8a-tetrahydro-2H-1λ4,4-benzothiazine 1-oxide
SMILESCC1C=CC=C2NCCS(=O)C21
InChIInChI=1S/C9H13NOS/c1-7-3-2-4-8-9(7)12(11)6-5-10-8/h2-4,7,9-10H,5-6H2,1H3
InChIKeyQCFODLNGHRTFCR-UHFFFAOYSA-N
XLogP0.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3,4,8,8a-tetrahydro-2H-1λ4,4-benzothiazine 1-oxide?
The IUPAC name of 8-methyl-3,4,8,8a-tetrahydro-2H-1λ4,4-benzothiazine 1-oxide (CID 129043531) is 8-methyl-3,4,8,8a-tetrahydro-2H-1λ4,4-benzothiazine 1-oxide.
What is the SMILES notation for 8-methyl-3,4,8,8a-tetrahydro-2H-1λ4,4-benzothiazine 1-oxide?
The canonical SMILES for 8-methyl-3,4,8,8a-tetrahydro-2H-1λ4,4-benzothiazine 1-oxide is CC1C=CC=C2NCCS(=O)C21.
What is the InChIKey of 8-methyl-3,4,8,8a-tetrahydro-2H-1λ4,4-benzothiazine 1-oxide?
The InChIKey is QCFODLNGHRTFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-7-3-2-4-8-9(7)12(11)6-5-10-8/h2-4,7,9-10H,5-6H2,1H3.
What are the key properties of 8-methyl-3,4,8,8a-tetrahydro-2H-1λ4,4-benzothiazine 1-oxide?
8-methyl-3,4,8,8a-tetrahydro-2H-1λ4,4-benzothiazine 1-oxide has a molecular weight of 183.28 g/mol, XLogP of 0.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3,4,8,8a-tetrahydro-2H-1λ4,4-benzothiazine 1-oxide is sourced from PubChem (CID 129043531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).