1-(2-methyl-1,3-benzothiazol-6-yl)cyclobutane-1-carbonitrile

C13H12N2S — CID 116993998

IUPAC1-(2-methyl-1,3-benzothiazol-6-yl)cyclobutane-1-carbonitrile
SMILESCc1nc2ccc(C3(C#N)CCC3)cc2s1
InChIInChI=1S/C13H12N2S/c1-9-15-11-4-3-10(7-12(11)16-9)13(8-14)5-2-6-13/h3-4,7H,2,5-6H2,1H3
InChIKeyKPJCNICTPDOWLM-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.55
Rot. Bonds1

About 1-(2-methyl-1,3-benzothiazol-6-yl)cyclobutane-1-carbonitrile

1-(2-methyl-1,3-benzothiazol-6-yl)cyclobutane-1-carbonitrile (PubChem CID 116993998) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzothiazol-6-yl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzothiazol-6-yl)cyclobutane-1-carbonitrile
PubChem CID116993998
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name1-(2-methyl-1,3-benzothiazol-6-yl)cyclobutane-1-carbonitrile
SMILESCc1nc2ccc(C3(C#N)CCC3)cc2s1
InChIInChI=1S/C13H12N2S/c1-9-15-11-4-3-10(7-12(11)16-9)13(8-14)5-2-6-13/h3-4,7H,2,5-6H2,1H3
InChIKeyKPJCNICTPDOWLM-UHFFFAOYSA-N
XLogP3.55
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-amino-1,3-benzothiazol-6-yl)cyclopropane-1-carbonitrile
CID 116994151
6-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole
CID 117362820
1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile
CID 116999861
(2-methyl-1,3-benzothiazol-6-yl) thiocyanate
CID 15147661
1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 140857950
2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate
CID 169128433
3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile
CID 116999885
1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 83707869
1-(4-amino-3-methylsulfanylphenyl)cyclobutane-1-carbonitrile
CID 116998573
5-(1-cyanocyclobutyl)-2-hydroxybenzonitrile
CID 84774834
N-(2,2-dimethylcyclopentyl)-2-methyl-1,3-benzothiazol-6-amine
CID 79860294
6-[(2-methyl-1,3-benzothiazol-6-yl)amino]pyridine-3-carbonitrile
CID 47150241

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzothiazol-6-yl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(2-methyl-1,3-benzothiazol-6-yl)cyclobutane-1-carbonitrile (CID 116993998) is 1-(2-methyl-1,3-benzothiazol-6-yl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2-methyl-1,3-benzothiazol-6-yl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2-methyl-1,3-benzothiazol-6-yl)cyclobutane-1-carbonitrile is Cc1nc2ccc(C3(C#N)CCC3)cc2s1.
What is the InChIKey of 1-(2-methyl-1,3-benzothiazol-6-yl)cyclobutane-1-carbonitrile?
The InChIKey is KPJCNICTPDOWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c1-9-15-11-4-3-10(7-12(11)16-9)13(8-14)5-2-6-13/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-(2-methyl-1,3-benzothiazol-6-yl)cyclobutane-1-carbonitrile?
1-(2-methyl-1,3-benzothiazol-6-yl)cyclobutane-1-carbonitrile has a molecular weight of 228.32 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzothiazol-6-yl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 116993998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).