2,3,4,7-tetrahydropyrrolo[3,4-b][1,4,5]oxathiazepine 1,1-dioxide

C6H8N2O3S — CID 166707128

IUPAC2,3,4,7-tetrahydropyrrolo[3,4-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESO=S1(=O)NCCOc2c[nH]cc21
InChIInChI=1S/C6H8N2O3S/c9-12(10)6-4-7-3-5(6)11-2-1-8-12/h3-4,7-8H,1-2H2
InChIKeyXPZKJTHVUWMQPE-UHFFFAOYSA-N
MW188.21 g/mol
LogP-0.31
Rot. Bonds

About 2,3,4,7-tetrahydropyrrolo[3,4-b][1,4,5]oxathiazepine 1,1-dioxide

2,3,4,7-tetrahydropyrrolo[3,4-b][1,4,5]oxathiazepine 1,1-dioxide (PubChem CID 166707128) has the molecular formula C6H8N2O3S and a molecular weight of 188.21 g/mol. Its IUPAC name is 2,3,4,7-tetrahydropyrrolo[3,4-b][1,4,5]oxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2,3,4,7-tetrahydropyrrolo[3,4-b][1,4,5]oxathiazepine 1,1-dioxide
PubChem CID166707128
Molecular FormulaC6H8N2O3S
Molecular Weight188.21 g/mol
Exact Mass188.03
IUPAC Name2,3,4,7-tetrahydropyrrolo[3,4-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESO=S1(=O)NCCOc2c[nH]cc21
InChIInChI=1S/C6H8N2O3S/c9-12(10)6-4-7-3-5(6)11-2-1-8-12/h3-4,7-8H,1-2H2
InChIKeyXPZKJTHVUWMQPE-UHFFFAOYSA-N
XLogP-0.31
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,7-tetrahydropyrrolo[3,4-b][1,4,5]oxathiazepine 1,1-dioxide?
The IUPAC name of 2,3,4,7-tetrahydropyrrolo[3,4-b][1,4,5]oxathiazepine 1,1-dioxide (CID 166707128) is 2,3,4,7-tetrahydropyrrolo[3,4-b][1,4,5]oxathiazepine 1,1-dioxide.
What is the SMILES notation for 2,3,4,7-tetrahydropyrrolo[3,4-b][1,4,5]oxathiazepine 1,1-dioxide?
The canonical SMILES for 2,3,4,7-tetrahydropyrrolo[3,4-b][1,4,5]oxathiazepine 1,1-dioxide is O=S1(=O)NCCOc2c[nH]cc21.
What is the InChIKey of 2,3,4,7-tetrahydropyrrolo[3,4-b][1,4,5]oxathiazepine 1,1-dioxide?
The InChIKey is XPZKJTHVUWMQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S/c9-12(10)6-4-7-3-5(6)11-2-1-8-12/h3-4,7-8H,1-2H2.
What are the key properties of 2,3,4,7-tetrahydropyrrolo[3,4-b][1,4,5]oxathiazepine 1,1-dioxide?
2,3,4,7-tetrahydropyrrolo[3,4-b][1,4,5]oxathiazepine 1,1-dioxide has a molecular weight of 188.21 g/mol, XLogP of -0.31, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,7-tetrahydropyrrolo[3,4-b][1,4,5]oxathiazepine 1,1-dioxide is sourced from PubChem (CID 166707128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).