6-propan-2-yl-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide

C10H13NO3S — CID 156566199

IUPAC6-propan-2-yl-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide
SMILESCC(C)c1ccc2c(c1)OCS(=O)(=O)N2
InChIInChI=1S/C10H13NO3S/c1-7(2)8-3-4-9-10(5-8)14-6-15(12,13)11-9/h3-5,7,11H,6H2,1-2H3
InChIKeyBGRSRKTYLQXEAW-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.90
Rot. Bonds1

About 6-propan-2-yl-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide

6-propan-2-yl-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide (PubChem CID 156566199) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 6-propan-2-yl-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name6-propan-2-yl-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide
PubChem CID156566199
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name6-propan-2-yl-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide
SMILESCC(C)c1ccc2c(c1)OCS(=O)(=O)N2
InChIInChI=1S/C10H13NO3S/c1-7(2)8-3-4-9-10(5-8)14-6-15(12,13)11-9/h3-5,7,11H,6H2,1-2H3
InChIKeyBGRSRKTYLQXEAW-UHFFFAOYSA-N
XLogP1.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide?
The IUPAC name of 6-propan-2-yl-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide (CID 156566199) is 6-propan-2-yl-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 6-propan-2-yl-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 6-propan-2-yl-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide is CC(C)c1ccc2c(c1)OCS(=O)(=O)N2.
What is the InChIKey of 6-propan-2-yl-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide?
The InChIKey is BGRSRKTYLQXEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-7(2)8-3-4-9-10(5-8)14-6-15(12,13)11-9/h3-5,7,11H,6H2,1-2H3.
What are the key properties of 6-propan-2-yl-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide?
6-propan-2-yl-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide has a molecular weight of 227.28 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 156566199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).