2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one

C11H10BrNO3S — CID 3842968

IUPAC2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CC=CCBr
InChIInChI=1S/C11H10BrNO3S/c12-7-3-4-8-13-11(14)9-5-1-2-6-10(9)17(13,15)16/h1-6H,7-8H2
InChIKeyUYUWGEJGMRWBQV-UHFFFAOYSA-N
MW316.18 g/mol
LogP1.78
Rot. Bonds3

About 2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one

2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 3842968) has the molecular formula C11H10BrNO3S and a molecular weight of 316.18 g/mol. Its IUPAC name is 2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID3842968
Molecular FormulaC11H10BrNO3S
Molecular Weight316.18 g/mol
Exact Mass314.96
IUPAC Name2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CC=CCBr
InChIInChI=1S/C11H10BrNO3S/c12-7-3-4-8-13-11(14)9-5-1-2-6-10(9)17(13,15)16/h1-6H,7-8H2
InChIKeyUYUWGEJGMRWBQV-UHFFFAOYSA-N
XLogP1.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 3842968) is 2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CC=CCBr.
What is the InChIKey of 2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is UYUWGEJGMRWBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3S/c12-7-3-4-8-13-11(14)9-5-1-2-6-10(9)17(13,15)16/h1-6H,7-8H2.
What are the key properties of 2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one?
2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 316.18 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 3842968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).