2-tert-butyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole

C13H15NO2S — CID 59857437

IUPAC2-tert-butyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole
SMILESCC(C)(C)c1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C13H15NO2S/c1-13(2,3)12-14-8-6-9-10(7-11(8)17-12)16-5-4-15-9/h6-7H,4-5H2,1-3H3
InChIKeyOTQVBMRUZVSPIY-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.37
Rot. Bonds

About 2-tert-butyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole

2-tert-butyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole (PubChem CID 59857437) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-tert-butyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole.

Molecular Properties

Compound Name2-tert-butyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole
PubChem CID59857437
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name2-tert-butyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole
SMILESCC(C)(C)c1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C13H15NO2S/c1-13(2,3)12-14-8-6-9-10(7-11(8)17-12)16-5-4-15-9/h6-7H,4-5H2,1-3H3
InChIKeyOTQVBMRUZVSPIY-UHFFFAOYSA-N
XLogP3.37
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole?
The IUPAC name of 2-tert-butyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole (CID 59857437) is 2-tert-butyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole.
What is the SMILES notation for 2-tert-butyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole?
The canonical SMILES for 2-tert-butyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole is CC(C)(C)c1nc2cc3c(cc2s1)OCCO3.
What is the InChIKey of 2-tert-butyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole?
The InChIKey is OTQVBMRUZVSPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-13(2,3)12-14-8-6-9-10(7-11(8)17-12)16-5-4-15-9/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-tert-butyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole?
2-tert-butyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole has a molecular weight of 249.33 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole is sourced from PubChem (CID 59857437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).