1,2-benzothiazole 1,1-dioxide

C7H5NO2S — CID 13086207

IUPAC1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=Cc2ccccc21
InChIInChI=1S/C7H5NO2S/c9-11(10)7-4-2-1-3-6(7)5-8-11/h1-5H
InChIKeyBTNAZHHYONIOIV-UHFFFAOYSA-N
MW167.19 g/mol
LogP0.81
Rot. Bonds

About 1,2-benzothiazole 1,1-dioxide

1,2-benzothiazole 1,1-dioxide (PubChem CID 13086207) has the molecular formula C7H5NO2S and a molecular weight of 167.19 g/mol. Its IUPAC name is 1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name1,2-benzothiazole 1,1-dioxide
PubChem CID13086207
Molecular FormulaC7H5NO2S
Molecular Weight167.19 g/mol
Exact Mass167.00
IUPAC Name1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=Cc2ccccc21
InChIInChI=1S/C7H5NO2S/c9-11(10)7-4-2-1-3-6(7)5-8-11/h1-5H
InChIKeyBTNAZHHYONIOIV-UHFFFAOYSA-N
XLogP0.81
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 1,2-benzothiazole 1,1-dioxide (CID 13086207) is 1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=Cc2ccccc21.
What is the InChIKey of 1,2-benzothiazole 1,1-dioxide?
The InChIKey is BTNAZHHYONIOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2S/c9-11(10)7-4-2-1-3-6(7)5-8-11/h1-5H.
What are the key properties of 1,2-benzothiazole 1,1-dioxide?
1,2-benzothiazole 1,1-dioxide has a molecular weight of 167.19 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 13086207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).