3-ethoxy-1,2-benzothiazole 1,1-dioxide

C9H9NO3S — CID 804844

IUPAC3-ethoxy-1,2-benzothiazole 1,1-dioxide
SMILESCCOC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C9H9NO3S/c1-2-13-9-7-5-3-4-6-8(7)14(11,12)10-9/h3-6H,2H2,1H3
InChIKeyZTDNTGGXSZLIEO-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.17
Rot. Bonds1

About 3-ethoxy-1,2-benzothiazole 1,1-dioxide

3-ethoxy-1,2-benzothiazole 1,1-dioxide (PubChem CID 804844) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 3-ethoxy-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-ethoxy-1,2-benzothiazole 1,1-dioxide
PubChem CID804844
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name3-ethoxy-1,2-benzothiazole 1,1-dioxide
SMILESCCOC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C9H9NO3S/c1-2-13-9-7-5-3-4-6-8(7)14(11,12)10-9/h3-6H,2H2,1H3
InChIKeyZTDNTGGXSZLIEO-UHFFFAOYSA-N
XLogP1.17
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-ethoxy-1,2-benzothiazole 1,1-dioxide (CID 804844) is 3-ethoxy-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-ethoxy-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-ethoxy-1,2-benzothiazole 1,1-dioxide is CCOC1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-ethoxy-1,2-benzothiazole 1,1-dioxide?
The InChIKey is ZTDNTGGXSZLIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-2-13-9-7-5-3-4-6-8(7)14(11,12)10-9/h3-6H,2H2,1H3.
What are the key properties of 3-ethoxy-1,2-benzothiazole 1,1-dioxide?
3-ethoxy-1,2-benzothiazole 1,1-dioxide has a molecular weight of 211.24 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 804844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).