6-tert-butyl-8-iodo-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

C11H14INO3S — CID 12761842

IUPAC6-tert-butyl-8-iodo-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCC(C)(C)c1cc(I)c2c(c1)CNS(=O)(=O)O2
InChIInChI=1S/C11H14INO3S/c1-11(2,3)8-4-7-6-13-17(14,15)16-10(7)9(12)5-8/h4-5,13H,6H2,1-3H3
InChIKeyLYCCHNUYSMCVNL-UHFFFAOYSA-N
MW367.21 g/mol
LogP2.32
Rot. Bonds

About 6-tert-butyl-8-iodo-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

6-tert-butyl-8-iodo-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (PubChem CID 12761842) has the molecular formula C11H14INO3S and a molecular weight of 367.21 g/mol. Its IUPAC name is 6-tert-butyl-8-iodo-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name6-tert-butyl-8-iodo-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
PubChem CID12761842
Molecular FormulaC11H14INO3S
Molecular Weight367.21 g/mol
Exact Mass366.97
IUPAC Name6-tert-butyl-8-iodo-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCC(C)(C)c1cc(I)c2c(c1)CNS(=O)(=O)O2
InChIInChI=1S/C11H14INO3S/c1-11(2,3)8-4-7-6-13-17(14,15)16-10(7)9(12)5-8/h4-5,13H,6H2,1-3H3
InChIKeyLYCCHNUYSMCVNL-UHFFFAOYSA-N
XLogP2.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-iodo-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of 6-tert-butyl-8-iodo-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (CID 12761842) is 6-tert-butyl-8-iodo-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 6-tert-butyl-8-iodo-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 6-tert-butyl-8-iodo-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is CC(C)(C)c1cc(I)c2c(c1)CNS(=O)(=O)O2.
What is the InChIKey of 6-tert-butyl-8-iodo-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is LYCCHNUYSMCVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO3S/c1-11(2,3)8-4-7-6-13-17(14,15)16-10(7)9(12)5-8/h4-5,13H,6H2,1-3H3.
What are the key properties of 6-tert-butyl-8-iodo-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
6-tert-butyl-8-iodo-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 367.21 g/mol, XLogP of 2.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-iodo-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 12761842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).