2,5,6,7-tetrahydro-1H-benzo[g][3,2,1]benzoxathiazepine 4,4-dioxide

C12H13NO3S — CID 102280086

IUPAC2,5,6,7-tetrahydro-1H-benzo[g][3,2,1]benzoxathiazepine 4,4-dioxide
SMILESO=S1(=O)NC2=C(CCO1)c1ccccc1CC2
InChIInChI=1S/C12H13NO3S/c14-17(15)13-12-6-5-9-3-1-2-4-10(9)11(12)7-8-16-17/h1-4,13H,5-8H2
InChIKeyPNBSUTOHUYCDEU-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.60
Rot. Bonds

About 2,5,6,7-tetrahydro-1H-benzo[g][3,2,1]benzoxathiazepine 4,4-dioxide

2,5,6,7-tetrahydro-1H-benzo[g][3,2,1]benzoxathiazepine 4,4-dioxide (PubChem CID 102280086) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2,5,6,7-tetrahydro-1H-benzo[g][3,2,1]benzoxathiazepine 4,4-dioxide.

Molecular Properties

Compound Name2,5,6,7-tetrahydro-1H-benzo[g][3,2,1]benzoxathiazepine 4,4-dioxide
PubChem CID102280086
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2,5,6,7-tetrahydro-1H-benzo[g][3,2,1]benzoxathiazepine 4,4-dioxide
SMILESO=S1(=O)NC2=C(CCO1)c1ccccc1CC2
InChIInChI=1S/C12H13NO3S/c14-17(15)13-12-6-5-9-3-1-2-4-10(9)11(12)7-8-16-17/h1-4,13H,5-8H2
InChIKeyPNBSUTOHUYCDEU-UHFFFAOYSA-N
XLogP1.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5,6,7-tetrahydro-1H-benzo[g][3,2,1]benzoxathiazepine 4,4-dioxide?
The IUPAC name of 2,5,6,7-tetrahydro-1H-benzo[g][3,2,1]benzoxathiazepine 4,4-dioxide (CID 102280086) is 2,5,6,7-tetrahydro-1H-benzo[g][3,2,1]benzoxathiazepine 4,4-dioxide.
What is the SMILES notation for 2,5,6,7-tetrahydro-1H-benzo[g][3,2,1]benzoxathiazepine 4,4-dioxide?
The canonical SMILES for 2,5,6,7-tetrahydro-1H-benzo[g][3,2,1]benzoxathiazepine 4,4-dioxide is O=S1(=O)NC2=C(CCO1)c1ccccc1CC2.
What is the InChIKey of 2,5,6,7-tetrahydro-1H-benzo[g][3,2,1]benzoxathiazepine 4,4-dioxide?
The InChIKey is PNBSUTOHUYCDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-17(15)13-12-6-5-9-3-1-2-4-10(9)11(12)7-8-16-17/h1-4,13H,5-8H2.
What are the key properties of 2,5,6,7-tetrahydro-1H-benzo[g][3,2,1]benzoxathiazepine 4,4-dioxide?
2,5,6,7-tetrahydro-1H-benzo[g][3,2,1]benzoxathiazepine 4,4-dioxide has a molecular weight of 251.31 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6,7-tetrahydro-1H-benzo[g][3,2,1]benzoxathiazepine 4,4-dioxide is sourced from PubChem (CID 102280086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).