6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4,4-dioxide

C13H17NO2S — CID 113306137

IUPAC6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4,4-dioxide
SMILESCC1CC2C(NCCS2(=O)=O)c2ccccc21
InChIInChI=1S/C13H17NO2S/c1-9-8-12-13(14-6-7-17(12,15)16)11-5-3-2-4-10(9)11/h2-5,9,12-14H,6-8H2,1H3
InChIKeyIZVBHCRTFWYFHZ-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.62
Rot. Bonds

About 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4,4-dioxide

6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4,4-dioxide (PubChem CID 113306137) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4,4-dioxide.

Molecular Properties

Compound Name6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4,4-dioxide
PubChem CID113306137
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4,4-dioxide
SMILESCC1CC2C(NCCS2(=O)=O)c2ccccc21
InChIInChI=1S/C13H17NO2S/c1-9-8-12-13(14-6-7-17(12,15)16)11-5-3-2-4-10(9)11/h2-5,9,12-14H,6-8H2,1H3
InChIKeyIZVBHCRTFWYFHZ-UHFFFAOYSA-N
XLogP1.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4,4-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4,4-dioxide?
The IUPAC name of 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4,4-dioxide (CID 113306137) is 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4,4-dioxide.
What is the SMILES notation for 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4,4-dioxide?
The canonical SMILES for 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4,4-dioxide is CC1CC2C(NCCS2(=O)=O)c2ccccc21.
What is the InChIKey of 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4,4-dioxide?
The InChIKey is IZVBHCRTFWYFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9-8-12-13(14-6-7-17(12,15)16)11-5-3-2-4-10(9)11/h2-5,9,12-14H,6-8H2,1H3.
What are the key properties of 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4,4-dioxide?
6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4,4-dioxide has a molecular weight of 251.35 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4,4-dioxide is sourced from PubChem (CID 113306137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).