4-tert-butyl-2-(ethylsulfonylmethyl)-1,3-thiazole-5-carbonitrile

C11H16N2O2S2 — CID 82438900

IUPAC4-tert-butyl-2-(ethylsulfonylmethyl)-1,3-thiazole-5-carbonitrile
SMILESCCS(=O)(=O)Cc1nc(C(C)(C)C)c(C#N)s1
InChIInChI=1S/C11H16N2O2S2/c1-5-17(14,15)7-9-13-10(11(2,3)4)8(6-12)16-9/h5,7H2,1-4H3
InChIKeyZGYSBEZKASSRNM-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.25
Rot. Bonds3

About 4-tert-butyl-2-(ethylsulfonylmethyl)-1,3-thiazole-5-carbonitrile

4-tert-butyl-2-(ethylsulfonylmethyl)-1,3-thiazole-5-carbonitrile (PubChem CID 82438900) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-tert-butyl-2-(ethylsulfonylmethyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-(ethylsulfonylmethyl)-1,3-thiazole-5-carbonitrile
PubChem CID82438900
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC Name4-tert-butyl-2-(ethylsulfonylmethyl)-1,3-thiazole-5-carbonitrile
SMILESCCS(=O)(=O)Cc1nc(C(C)(C)C)c(C#N)s1
InChIInChI=1S/C11H16N2O2S2/c1-5-17(14,15)7-9-13-10(11(2,3)4)8(6-12)16-9/h5,7H2,1-4H3
InChIKeyZGYSBEZKASSRNM-UHFFFAOYSA-N
XLogP2.25
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(ethylsulfonylmethyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-tert-butyl-2-(ethylsulfonylmethyl)-1,3-thiazole-5-carbonitrile (CID 82438900) is 4-tert-butyl-2-(ethylsulfonylmethyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-(ethylsulfonylmethyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-(ethylsulfonylmethyl)-1,3-thiazole-5-carbonitrile is CCS(=O)(=O)Cc1nc(C(C)(C)C)c(C#N)s1.
What is the InChIKey of 4-tert-butyl-2-(ethylsulfonylmethyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is ZGYSBEZKASSRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-5-17(14,15)7-9-13-10(11(2,3)4)8(6-12)16-9/h5,7H2,1-4H3.
What are the key properties of 4-tert-butyl-2-(ethylsulfonylmethyl)-1,3-thiazole-5-carbonitrile?
4-tert-butyl-2-(ethylsulfonylmethyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 272.39 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(ethylsulfonylmethyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82438900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).