2-tert-butyl-1,3-benzothiazole-5-carbonitrile

C12H12N2S — CID 117308454

IUPAC2-tert-butyl-1,3-benzothiazole-5-carbonitrile
SMILESCC(C)(C)c1nc2cc(C#N)ccc2s1
InChIInChI=1S/C12H12N2S/c1-12(2,3)11-14-9-6-8(7-13)4-5-10(9)15-11/h4-6H,1-3H3
InChIKeyZJFUSBFVVFEDRG-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.47
Rot. Bonds

About 2-tert-butyl-1,3-benzothiazole-5-carbonitrile

2-tert-butyl-1,3-benzothiazole-5-carbonitrile (PubChem CID 117308454) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-tert-butyl-1,3-benzothiazole-5-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-1,3-benzothiazole-5-carbonitrile
PubChem CID117308454
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name2-tert-butyl-1,3-benzothiazole-5-carbonitrile
SMILESCC(C)(C)c1nc2cc(C#N)ccc2s1
InChIInChI=1S/C12H12N2S/c1-12(2,3)11-14-9-6-8(7-13)4-5-10(9)15-11/h4-6H,1-3H3
InChIKeyZJFUSBFVVFEDRG-UHFFFAOYSA-N
XLogP3.47
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-benzothiazole-5-carbonitrile?
The IUPAC name of 2-tert-butyl-1,3-benzothiazole-5-carbonitrile (CID 117308454) is 2-tert-butyl-1,3-benzothiazole-5-carbonitrile.
What is the SMILES notation for 2-tert-butyl-1,3-benzothiazole-5-carbonitrile?
The canonical SMILES for 2-tert-butyl-1,3-benzothiazole-5-carbonitrile is CC(C)(C)c1nc2cc(C#N)ccc2s1.
What is the InChIKey of 2-tert-butyl-1,3-benzothiazole-5-carbonitrile?
The InChIKey is ZJFUSBFVVFEDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-12(2,3)11-14-9-6-8(7-13)4-5-10(9)15-11/h4-6H,1-3H3.
What are the key properties of 2-tert-butyl-1,3-benzothiazole-5-carbonitrile?
2-tert-butyl-1,3-benzothiazole-5-carbonitrile has a molecular weight of 216.31 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-benzothiazole-5-carbonitrile is sourced from PubChem (CID 117308454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).