3-[(1E)-buta-1,3-dienyl]-1,2-benzothiazole 1,1-dioxide

C11H9NO2S — CID 25257734

IUPAC3-[(1E)-buta-1,3-dienyl]-1,2-benzothiazole 1,1-dioxide
SMILESC=C/C=C/C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H9NO2S/c1-2-3-7-10-9-6-4-5-8-11(9)15(13,14)12-10/h2-8H,1H2/b7-3+
InChIKeyJEFRKKMEEPKCTN-XVNBXDOJSA-N
MW219.27 g/mol
LogP1.92
Rot. Bonds2

About 3-[(1E)-buta-1,3-dienyl]-1,2-benzothiazole 1,1-dioxide

3-[(1E)-buta-1,3-dienyl]-1,2-benzothiazole 1,1-dioxide (PubChem CID 25257734) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 3-[(1E)-buta-1,3-dienyl]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[(1E)-buta-1,3-dienyl]-1,2-benzothiazole 1,1-dioxide
PubChem CID25257734
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name3-[(1E)-buta-1,3-dienyl]-1,2-benzothiazole 1,1-dioxide
SMILESC=C/C=C/C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H9NO2S/c1-2-3-7-10-9-6-4-5-8-11(9)15(13,14)12-10/h2-8H,1H2/b7-3+
InChIKeyJEFRKKMEEPKCTN-XVNBXDOJSA-N
XLogP1.92
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-buta-1,3-dienyl]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[(1E)-buta-1,3-dienyl]-1,2-benzothiazole 1,1-dioxide (CID 25257734) is 3-[(1E)-buta-1,3-dienyl]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[(1E)-buta-1,3-dienyl]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[(1E)-buta-1,3-dienyl]-1,2-benzothiazole 1,1-dioxide is C=C/C=C/C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[(1E)-buta-1,3-dienyl]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is JEFRKKMEEPKCTN-XVNBXDOJSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-2-3-7-10-9-6-4-5-8-11(9)15(13,14)12-10/h2-8H,1H2/b7-3+.
What are the key properties of 3-[(1E)-buta-1,3-dienyl]-1,2-benzothiazole 1,1-dioxide?
3-[(1E)-buta-1,3-dienyl]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 219.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-buta-1,3-dienyl]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 25257734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).