3-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylbutan-2-amine

C12H16N2O2S — CID 63199597

IUPAC3-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylbutan-2-amine
SMILESCNC(C)C(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H16N2O2S/c1-8(9(2)13-3)12-10-6-4-5-7-11(10)17(15,16)14-12/h4-9,13H,1-3H3
InChIKeyZIKAUUHAUAQFKW-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.42
Rot. Bonds3

About 3-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylbutan-2-amine

3-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylbutan-2-amine (PubChem CID 63199597) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylbutan-2-amine.

Molecular Properties

Compound Name3-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylbutan-2-amine
PubChem CID63199597
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name3-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylbutan-2-amine
SMILESCNC(C)C(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H16N2O2S/c1-8(9(2)13-3)12-10-6-4-5-7-11(10)17(15,16)14-12/h4-9,13H,1-3H3
InChIKeyZIKAUUHAUAQFKW-UHFFFAOYSA-N
XLogP1.42
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylbutan-2-amine?
The IUPAC name of 3-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylbutan-2-amine (CID 63199597) is 3-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylbutan-2-amine.
What is the SMILES notation for 3-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylbutan-2-amine?
The canonical SMILES for 3-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylbutan-2-amine is CNC(C)C(C)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylbutan-2-amine?
The InChIKey is ZIKAUUHAUAQFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8(9(2)13-3)12-10-6-4-5-7-11(10)17(15,16)14-12/h4-9,13H,1-3H3.
What are the key properties of 3-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylbutan-2-amine?
3-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylbutan-2-amine has a molecular weight of 252.34 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylbutan-2-amine is sourced from PubChem (CID 63199597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).