3-ethyl-1,2-benzothiazole

C9H9NS — CID 54078965

IUPAC3-ethyl-1,2-benzothiazole
SMILESCCc1nsc2ccccc12
InChIInChI=1S/C9H9NS/c1-2-8-7-5-3-4-6-9(7)11-10-8/h3-6H,2H2,1H3
InChIKeyBSKIIPVVBQWJJB-UHFFFAOYSA-N
MW163.25 g/mol
LogP2.86
Rot. Bonds1

About 3-ethyl-1,2-benzothiazole

3-ethyl-1,2-benzothiazole (PubChem CID 54078965) has the molecular formula C9H9NS and a molecular weight of 163.25 g/mol. Its IUPAC name is 3-ethyl-1,2-benzothiazole.

Molecular Properties

Compound Name3-ethyl-1,2-benzothiazole
PubChem CID54078965
Molecular FormulaC9H9NS
Molecular Weight163.25 g/mol
Exact Mass163.05
IUPAC Name3-ethyl-1,2-benzothiazole
SMILESCCc1nsc2ccccc12
InChIInChI=1S/C9H9NS/c1-2-8-7-5-3-4-6-9(7)11-10-8/h3-6H,2H2,1H3
InChIKeyBSKIIPVVBQWJJB-UHFFFAOYSA-N
XLogP2.86
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.25
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,2-benzothiazole?
The IUPAC name of 3-ethyl-1,2-benzothiazole (CID 54078965) is 3-ethyl-1,2-benzothiazole.
What is the SMILES notation for 3-ethyl-1,2-benzothiazole?
The canonical SMILES for 3-ethyl-1,2-benzothiazole is CCc1nsc2ccccc12.
What is the InChIKey of 3-ethyl-1,2-benzothiazole?
The InChIKey is BSKIIPVVBQWJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-2-8-7-5-3-4-6-9(7)11-10-8/h3-6H,2H2,1H3.
What are the key properties of 3-ethyl-1,2-benzothiazole?
3-ethyl-1,2-benzothiazole has a molecular weight of 163.25 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,2-benzothiazole is sourced from PubChem (CID 54078965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).