6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one

C13H18N2O3S — CID 82927649

IUPAC6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCC(CC)CN1C(=O)c2ccc(N)cc2S1(=O)=O
InChIInChI=1S/C13H18N2O3S/c1-3-9(4-2)8-15-13(16)11-6-5-10(14)7-12(11)19(15,17)18/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyBPHWKZZKRYSJRC-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.85
Rot. Bonds4

About 6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one

6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 82927649) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID82927649
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCC(CC)CN1C(=O)c2ccc(N)cc2S1(=O)=O
InChIInChI=1S/C13H18N2O3S/c1-3-9(4-2)8-15-13(16)11-6-5-10(14)7-12(11)19(15,17)18/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyBPHWKZZKRYSJRC-UHFFFAOYSA-N
XLogP1.85
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one 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 6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 82927649) is 6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one is CCC(CC)CN1C(=O)c2ccc(N)cc2S1(=O)=O.
What is the InChIKey of 6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is BPHWKZZKRYSJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-9(4-2)8-15-13(16)11-6-5-10(14)7-12(11)19(15,17)18/h5-7,9H,3-4,8,14H2,1-2H3.
What are the key properties of 6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one?
6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 282.36 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 82927649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).