2-ethylsulfonyl-1,3-benzothiazole

C9H9NO2S2 — CID 17428

IUPAC2-ethylsulfonyl-1,3-benzothiazole
SMILESCCS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C9H9NO2S2/c1-2-14(11,12)9-10-7-5-3-4-6-8(7)13-9/h3-6H,2H2,1H3
InChIKeyZYGPCLHWVYJMPA-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.09
Rot. Bonds2

About 2-ethylsulfonyl-1,3-benzothiazole

2-ethylsulfonyl-1,3-benzothiazole (PubChem CID 17428) has the molecular formula C9H9NO2S2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-ethylsulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-ethylsulfonyl-1,3-benzothiazole
PubChem CID17428
Molecular FormulaC9H9NO2S2
Molecular Weight227.31 g/mol
Exact Mass227.01
IUPAC Name2-ethylsulfonyl-1,3-benzothiazole
SMILESCCS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C9H9NO2S2/c1-2-14(11,12)9-10-7-5-3-4-6-8(7)13-9/h3-6H,2H2,1H3
InChIKeyZYGPCLHWVYJMPA-UHFFFAOYSA-N
XLogP2.09
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-1,3-benzothiazole?
The IUPAC name of 2-ethylsulfonyl-1,3-benzothiazole (CID 17428) is 2-ethylsulfonyl-1,3-benzothiazole.
What is the SMILES notation for 2-ethylsulfonyl-1,3-benzothiazole?
The canonical SMILES for 2-ethylsulfonyl-1,3-benzothiazole is CCS(=O)(=O)c1nc2ccccc2s1.
What is the InChIKey of 2-ethylsulfonyl-1,3-benzothiazole?
The InChIKey is ZYGPCLHWVYJMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S2/c1-2-14(11,12)9-10-7-5-3-4-6-8(7)13-9/h3-6H,2H2,1H3.
What are the key properties of 2-ethylsulfonyl-1,3-benzothiazole?
2-ethylsulfonyl-1,3-benzothiazole has a molecular weight of 227.31 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-1,3-benzothiazole is sourced from PubChem (CID 17428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).