2-methyl-1,1-dioxo-6,7,8,9,9a,10-hexahydro-4H-benzo[g][1,2]benzothiazin-3-one

C13H17NO3S — CID 68839162

IUPAC2-methyl-1,1-dioxo-6,7,8,9,9a,10-hexahydro-4H-benzo[g][1,2]benzothiazin-3-one
SMILESCN1C(=O)CC2=C(CC3CCCCC3=C2)S1(=O)=O
InChIInChI=1S/C13H17NO3S/c1-14-13(15)8-11-6-9-4-2-3-5-10(9)7-12(11)18(14,16)17/h6,10H,2-5,7-8H2,1H3
InChIKeyAOQAZSZVYYPYFO-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.95
Rot. Bonds

About 2-methyl-1,1-dioxo-6,7,8,9,9a,10-hexahydro-4H-benzo[g][1,2]benzothiazin-3-one

2-methyl-1,1-dioxo-6,7,8,9,9a,10-hexahydro-4H-benzo[g][1,2]benzothiazin-3-one (PubChem CID 68839162) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-methyl-1,1-dioxo-6,7,8,9,9a,10-hexahydro-4H-benzo[g][1,2]benzothiazin-3-one.

Molecular Properties

Compound Name2-methyl-1,1-dioxo-6,7,8,9,9a,10-hexahydro-4H-benzo[g][1,2]benzothiazin-3-one
PubChem CID68839162
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-methyl-1,1-dioxo-6,7,8,9,9a,10-hexahydro-4H-benzo[g][1,2]benzothiazin-3-one
SMILESCN1C(=O)CC2=C(CC3CCCCC3=C2)S1(=O)=O
InChIInChI=1S/C13H17NO3S/c1-14-13(15)8-11-6-9-4-2-3-5-10(9)7-12(11)18(14,16)17/h6,10H,2-5,7-8H2,1H3
InChIKeyAOQAZSZVYYPYFO-UHFFFAOYSA-N
XLogP1.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methyl-1,1-dioxo-6,7,8,9,9a,10-hexahydro-4H-benzo[g][1,2]benzothiazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,1-dioxo-6,7,8,9,9a,10-hexahydro-4H-benzo[g][1,2]benzothiazin-3-one?
The IUPAC name of 2-methyl-1,1-dioxo-6,7,8,9,9a,10-hexahydro-4H-benzo[g][1,2]benzothiazin-3-one (CID 68839162) is 2-methyl-1,1-dioxo-6,7,8,9,9a,10-hexahydro-4H-benzo[g][1,2]benzothiazin-3-one.
What is the SMILES notation for 2-methyl-1,1-dioxo-6,7,8,9,9a,10-hexahydro-4H-benzo[g][1,2]benzothiazin-3-one?
The canonical SMILES for 2-methyl-1,1-dioxo-6,7,8,9,9a,10-hexahydro-4H-benzo[g][1,2]benzothiazin-3-one is CN1C(=O)CC2=C(CC3CCCCC3=C2)S1(=O)=O.
What is the InChIKey of 2-methyl-1,1-dioxo-6,7,8,9,9a,10-hexahydro-4H-benzo[g][1,2]benzothiazin-3-one?
The InChIKey is AOQAZSZVYYPYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-14-13(15)8-11-6-9-4-2-3-5-10(9)7-12(11)18(14,16)17/h6,10H,2-5,7-8H2,1H3.
What are the key properties of 2-methyl-1,1-dioxo-6,7,8,9,9a,10-hexahydro-4H-benzo[g][1,2]benzothiazin-3-one?
2-methyl-1,1-dioxo-6,7,8,9,9a,10-hexahydro-4H-benzo[g][1,2]benzothiazin-3-one has a molecular weight of 267.35 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1-dioxo-6,7,8,9,9a,10-hexahydro-4H-benzo[g][1,2]benzothiazin-3-one is sourced from PubChem (CID 68839162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).