7-tert-butyl-1,2-benzothiazole

C11H13NS — CID 58270240

IUPAC7-tert-butyl-1,2-benzothiazole
SMILESCC(C)(C)c1cccc2cnsc12
InChIInChI=1S/C11H13NS/c1-11(2,3)9-6-4-5-8-7-12-13-10(8)9/h4-7H,1-3H3
InChIKeyAAGZYAAFCCEZQH-UHFFFAOYSA-N
MW191.30 g/mol
LogP3.59
Rot. Bonds

About 7-tert-butyl-1,2-benzothiazole

7-tert-butyl-1,2-benzothiazole (PubChem CID 58270240) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 7-tert-butyl-1,2-benzothiazole.

Molecular Properties

Compound Name7-tert-butyl-1,2-benzothiazole
PubChem CID58270240
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name7-tert-butyl-1,2-benzothiazole
SMILESCC(C)(C)c1cccc2cnsc12
InChIInChI=1S/C11H13NS/c1-11(2,3)9-6-4-5-8-7-12-13-10(8)9/h4-7H,1-3H3
InChIKeyAAGZYAAFCCEZQH-UHFFFAOYSA-N
XLogP3.59
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1,2-benzothiazole?
The IUPAC name of 7-tert-butyl-1,2-benzothiazole (CID 58270240) is 7-tert-butyl-1,2-benzothiazole.
What is the SMILES notation for 7-tert-butyl-1,2-benzothiazole?
The canonical SMILES for 7-tert-butyl-1,2-benzothiazole is CC(C)(C)c1cccc2cnsc12.
What is the InChIKey of 7-tert-butyl-1,2-benzothiazole?
The InChIKey is AAGZYAAFCCEZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-11(2,3)9-6-4-5-8-7-12-13-10(8)9/h4-7H,1-3H3.
What are the key properties of 7-tert-butyl-1,2-benzothiazole?
7-tert-butyl-1,2-benzothiazole has a molecular weight of 191.30 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1,2-benzothiazole is sourced from PubChem (CID 58270240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).