3-tert-butyl-2H-1,3-benzothiazole-2-thiol

C11H15NS2 — CID 21260774

IUPAC3-tert-butyl-2H-1,3-benzothiazole-2-thiol
SMILESCC(C)(C)N1c2ccccc2SC1S
InChIInChI=1S/C11H15NS2/c1-11(2,3)12-8-6-4-5-7-9(8)14-10(12)13/h4-7,10,13H,1-3H3
InChIKeyQOJZABQZXREZKS-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.61
Rot. Bonds

About 3-tert-butyl-2H-1,3-benzothiazole-2-thiol

3-tert-butyl-2H-1,3-benzothiazole-2-thiol (PubChem CID 21260774) has the molecular formula C11H15NS2 and a molecular weight of 225.38 g/mol. Its IUPAC name is 3-tert-butyl-2H-1,3-benzothiazole-2-thiol.

Molecular Properties

Compound Name3-tert-butyl-2H-1,3-benzothiazole-2-thiol
PubChem CID21260774
Molecular FormulaC11H15NS2
Molecular Weight225.38 g/mol
Exact Mass225.06
IUPAC Name3-tert-butyl-2H-1,3-benzothiazole-2-thiol
SMILESCC(C)(C)N1c2ccccc2SC1S
InChIInChI=1S/C11H15NS2/c1-11(2,3)12-8-6-4-5-7-9(8)14-10(12)13/h4-7,10,13H,1-3H3
InChIKeyQOJZABQZXREZKS-UHFFFAOYSA-N
XLogP3.61
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2H-1,3-benzothiazole-2-thiol?
The IUPAC name of 3-tert-butyl-2H-1,3-benzothiazole-2-thiol (CID 21260774) is 3-tert-butyl-2H-1,3-benzothiazole-2-thiol.
What is the SMILES notation for 3-tert-butyl-2H-1,3-benzothiazole-2-thiol?
The canonical SMILES for 3-tert-butyl-2H-1,3-benzothiazole-2-thiol is CC(C)(C)N1c2ccccc2SC1S.
What is the InChIKey of 3-tert-butyl-2H-1,3-benzothiazole-2-thiol?
The InChIKey is QOJZABQZXREZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS2/c1-11(2,3)12-8-6-4-5-7-9(8)14-10(12)13/h4-7,10,13H,1-3H3.
What are the key properties of 3-tert-butyl-2H-1,3-benzothiazole-2-thiol?
3-tert-butyl-2H-1,3-benzothiazole-2-thiol has a molecular weight of 225.38 g/mol, XLogP of 3.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2H-1,3-benzothiazole-2-thiol is sourced from PubChem (CID 21260774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).