2,3,4,5-tetrahydro-1,2-benzothiazole 1,1-dioxide

C7H9NO2S — CID 122528847

IUPAC2,3,4,5-tetrahydro-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)NCC2=C1C=CCC2
InChIInChI=1S/C7H9NO2S/c9-11(10)7-4-2-1-3-6(7)5-8-11/h2,4,8H,1,3,5H2
InChIKeyFFVVXWFSNLLYTI-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.52
Rot. Bonds

About 2,3,4,5-tetrahydro-1,2-benzothiazole 1,1-dioxide

2,3,4,5-tetrahydro-1,2-benzothiazole 1,1-dioxide (PubChem CID 122528847) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1,2-benzothiazole 1,1-dioxide
PubChem CID122528847
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name2,3,4,5-tetrahydro-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)NCC2=C1C=CCC2
InChIInChI=1S/C7H9NO2S/c9-11(10)7-4-2-1-3-6(7)5-8-11/h2,4,8H,1,3,5H2
InChIKeyFFVVXWFSNLLYTI-UHFFFAOYSA-N
XLogP0.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,3,4,5-tetrahydro-1,2-benzothiazole 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 2,3,4,5-tetrahydro-1,2-benzothiazole 1,1-dioxide (CID 122528847) is 2,3,4,5-tetrahydro-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 2,3,4,5-tetrahydro-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 2,3,4,5-tetrahydro-1,2-benzothiazole 1,1-dioxide is O=S1(=O)NCC2=C1C=CCC2.
What is the InChIKey of 2,3,4,5-tetrahydro-1,2-benzothiazole 1,1-dioxide?
The InChIKey is FFVVXWFSNLLYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c9-11(10)7-4-2-1-3-6(7)5-8-11/h2,4,8H,1,3,5H2.
What are the key properties of 2,3,4,5-tetrahydro-1,2-benzothiazole 1,1-dioxide?
2,3,4,5-tetrahydro-1,2-benzothiazole 1,1-dioxide has a molecular weight of 171.22 g/mol, XLogP of 0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 122528847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).