3-[(E)-but-2-enoxy]-1,2-benzothiazole 1,1-dioxide

C11H11NO3S — CID 15438997

IUPAC3-[(E)-but-2-enoxy]-1,2-benzothiazole 1,1-dioxide
SMILESC/C=C/COC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H11NO3S/c1-2-3-8-15-11-9-6-4-5-7-10(9)16(13,14)12-11/h2-7H,8H2,1H3/b3-2+
InChIKeyZXSXDAKPIPXOSJ-NSCUHMNNSA-N
MW237.28 g/mol
LogP1.73
Rot. Bonds2

About 3-[(E)-but-2-enoxy]-1,2-benzothiazole 1,1-dioxide

3-[(E)-but-2-enoxy]-1,2-benzothiazole 1,1-dioxide (PubChem CID 15438997) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-[(E)-but-2-enoxy]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[(E)-but-2-enoxy]-1,2-benzothiazole 1,1-dioxide
PubChem CID15438997
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name3-[(E)-but-2-enoxy]-1,2-benzothiazole 1,1-dioxide
SMILESC/C=C/COC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H11NO3S/c1-2-3-8-15-11-9-6-4-5-7-10(9)16(13,14)12-11/h2-7H,8H2,1H3/b3-2+
InChIKeyZXSXDAKPIPXOSJ-NSCUHMNNSA-N
XLogP1.73
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enoxy]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[(E)-but-2-enoxy]-1,2-benzothiazole 1,1-dioxide (CID 15438997) is 3-[(E)-but-2-enoxy]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[(E)-but-2-enoxy]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[(E)-but-2-enoxy]-1,2-benzothiazole 1,1-dioxide is C/C=C/COC1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[(E)-but-2-enoxy]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is ZXSXDAKPIPXOSJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-2-3-8-15-11-9-6-4-5-7-10(9)16(13,14)12-11/h2-7H,8H2,1H3/b3-2+.
What are the key properties of 3-[(E)-but-2-enoxy]-1,2-benzothiazole 1,1-dioxide?
3-[(E)-but-2-enoxy]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 237.28 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enoxy]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 15438997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).