2-tert-butyl-6-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one

C12H16N2O3S — CID 117003913

IUPAC2-tert-butyl-6-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCNc1ccc2c(c1)S(=O)(=O)N(C(C)(C)C)C2=O
InChIInChI=1S/C12H16N2O3S/c1-12(2,3)14-11(15)9-6-5-8(13-4)7-10(9)18(14,16)17/h5-7,13H,1-4H3
InChIKeyDHRFUWXPJSZLDW-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.67
Rot. Bonds1

About 2-tert-butyl-6-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one

2-tert-butyl-6-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 117003913) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-tert-butyl-6-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-6-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID117003913
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-tert-butyl-6-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCNc1ccc2c(c1)S(=O)(=O)N(C(C)(C)C)C2=O
InChIInChI=1S/C12H16N2O3S/c1-12(2,3)14-11(15)9-6-5-8(13-4)7-10(9)18(14,16)17/h5-7,13H,1-4H3
InChIKeyDHRFUWXPJSZLDW-UHFFFAOYSA-N
XLogP1.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-tert-butyl-6-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one (CID 117003913) is 2-tert-butyl-6-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-tert-butyl-6-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-tert-butyl-6-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one is CNc1ccc2c(c1)S(=O)(=O)N(C(C)(C)C)C2=O.
What is the InChIKey of 2-tert-butyl-6-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is DHRFUWXPJSZLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-12(2,3)14-11(15)9-6-5-8(13-4)7-10(9)18(14,16)17/h5-7,13H,1-4H3.
What are the key properties of 2-tert-butyl-6-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one?
2-tert-butyl-6-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 268.34 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 117003913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).