6-ethoxy-1,2-benzothiazole

C9H9NOS — CID 19384353

IUPAC6-ethoxy-1,2-benzothiazole
SMILESCCOc1ccc2cnsc2c1
InChIInChI=1S/C9H9NOS/c1-2-11-8-4-3-7-6-10-12-9(7)5-8/h3-6H,2H2,1H3
InChIKeyXSJFOCNIJRQYAN-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.69
Rot. Bonds2

About 6-ethoxy-1,2-benzothiazole

6-ethoxy-1,2-benzothiazole (PubChem CID 19384353) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 6-ethoxy-1,2-benzothiazole.

Molecular Properties

Compound Name6-ethoxy-1,2-benzothiazole
PubChem CID19384353
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name6-ethoxy-1,2-benzothiazole
SMILESCCOc1ccc2cnsc2c1
InChIInChI=1S/C9H9NOS/c1-2-11-8-4-3-7-6-10-12-9(7)5-8/h3-6H,2H2,1H3
InChIKeyXSJFOCNIJRQYAN-UHFFFAOYSA-N
XLogP2.69
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-1,2-benzothiazole?
The IUPAC name of 6-ethoxy-1,2-benzothiazole (CID 19384353) is 6-ethoxy-1,2-benzothiazole.
What is the SMILES notation for 6-ethoxy-1,2-benzothiazole?
The canonical SMILES for 6-ethoxy-1,2-benzothiazole is CCOc1ccc2cnsc2c1.
What is the InChIKey of 6-ethoxy-1,2-benzothiazole?
The InChIKey is XSJFOCNIJRQYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-2-11-8-4-3-7-6-10-12-9(7)5-8/h3-6H,2H2,1H3.
What are the key properties of 6-ethoxy-1,2-benzothiazole?
6-ethoxy-1,2-benzothiazole has a molecular weight of 179.24 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-1,2-benzothiazole is sourced from PubChem (CID 19384353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).