1,4,5-oxathiazepane 4,4-dioxide

C4H9NO3S — CID 59882936

IUPAC1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOCCN1
InChIInChI=1S/C4H9NO3S/c6-9(7)4-3-8-2-1-5-9/h5H,1-4H2
InChIKeyNXQCWJFIVXGEAD-UHFFFAOYSA-N
MW151.19 g/mol
LogP-1.06
Rot. Bonds

About 1,4,5-oxathiazepane 4,4-dioxide

1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 59882936) has the molecular formula C4H9NO3S and a molecular weight of 151.19 g/mol. Its IUPAC name is 1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name1,4,5-oxathiazepane 4,4-dioxide
PubChem CID59882936
Molecular FormulaC4H9NO3S
Molecular Weight151.19 g/mol
Exact Mass151.03
IUPAC Name1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOCCN1
InChIInChI=1S/C4H9NO3S/c6-9(7)4-3-8-2-1-5-9/h5H,1-4H2
InChIKeyNXQCWJFIVXGEAD-UHFFFAOYSA-N
XLogP-1.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of 1,4,5-oxathiazepane 4,4-dioxide (CID 59882936) is 1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for 1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for 1,4,5-oxathiazepane 4,4-dioxide is O=S1(=O)CCOCCN1.
What is the InChIKey of 1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is NXQCWJFIVXGEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3S/c6-9(7)4-3-8-2-1-5-9/h5H,1-4H2.
What are the key properties of 1,4,5-oxathiazepane 4,4-dioxide?
1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 151.19 g/mol, XLogP of -1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 59882936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).