3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C8H9NO3S — CID 69470608

IUPAC3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)NCCOc2ccccc21
InChIInChI=1S/C8H9NO3S/c10-13(11)8-4-2-1-3-7(8)12-6-5-9-13/h1-4,9H,5-6H2
InChIKeyOMLZQCAXQZDRQH-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.36
Rot. Bonds

About 3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 69470608) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID69470608
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)NCCOc2ccccc21
InChIInChI=1S/C8H9NO3S/c10-13(11)8-4-2-1-3-7(8)12-6-5-9-13/h1-4,9H,5-6H2
InChIKeyOMLZQCAXQZDRQH-UHFFFAOYSA-N
XLogP0.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 69470608) is 3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is O=S1(=O)NCCOc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is OMLZQCAXQZDRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c10-13(11)8-4-2-1-3-7(8)12-6-5-9-13/h1-4,9H,5-6H2.
What are the key properties of 3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 199.23 g/mol, XLogP of 0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 69470608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).