4-ethyl-1,2-benzothiazol-3-one

C9H9NOS — CID 70397576

IUPAC4-ethyl-1,2-benzothiazol-3-one
SMILESCCc1cccc2s[nH]c(=O)c12
InChIInChI=1S/C9H9NOS/c1-2-6-4-3-5-7-8(6)9(11)10-12-7/h3-5H,2H2,1H3,(H,10,11)
InChIKeyGDQFEIUQYLJJGI-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.15
Rot. Bonds1

About 4-ethyl-1,2-benzothiazol-3-one

4-ethyl-1,2-benzothiazol-3-one (PubChem CID 70397576) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 4-ethyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-ethyl-1,2-benzothiazol-3-one
PubChem CID70397576
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name4-ethyl-1,2-benzothiazol-3-one
SMILESCCc1cccc2s[nH]c(=O)c12
InChIInChI=1S/C9H9NOS/c1-2-6-4-3-5-7-8(6)9(11)10-12-7/h3-5H,2H2,1H3,(H,10,11)
InChIKeyGDQFEIUQYLJJGI-UHFFFAOYSA-N
XLogP2.15
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,2-benzothiazol-3-one?
The IUPAC name of 4-ethyl-1,2-benzothiazol-3-one (CID 70397576) is 4-ethyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-ethyl-1,2-benzothiazol-3-one?
The canonical SMILES for 4-ethyl-1,2-benzothiazol-3-one is CCc1cccc2s[nH]c(=O)c12.
What is the InChIKey of 4-ethyl-1,2-benzothiazol-3-one?
The InChIKey is GDQFEIUQYLJJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-2-6-4-3-5-7-8(6)9(11)10-12-7/h3-5H,2H2,1H3,(H,10,11).
What are the key properties of 4-ethyl-1,2-benzothiazol-3-one?
4-ethyl-1,2-benzothiazol-3-one has a molecular weight of 179.24 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 70397576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).