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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Related Compounds

1-(2-Tert-butyl-4-methyl-1,3-thiazol-5-yl)ethane-1-sulfonyl fluoride
CID 165483791
2-tert-butyl-6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazole 5,5-dioxide
CID 58180608
4-Tert-butyl-2-methyl-1,3-thiazole-5-carbonitrile
CID 59263652
2,4-Ditert-butyl-1,3-thiazole-5-carbonitrile
CID 59363518
2-Tert-butyl-4-ethyl-1,3-thiazole-5-carbonitrile
CID 82429545
Methyl 2-(2,5-ditert-butyl-1,3-thiazol-4-yl)ethanesulfonate
CID 145599093
5-Tert-butyl-2-methyl-1,3-thiazole-4-carbonitrile
CID 169806397
2-(5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)acetonitrile
CID 61563077
1-(2,5-Dimethyl-1,3-thiazol-4-yl)ethane-1-sulfonamide
CID 62084042
1-(Dimethyl-1,3-thiazol-4-yl)ethane-1-sulfonyl chloride
CID 62084384
4-Ethyl-5-methyl-2-(methylsulfonylmethyl)-1,3-thiazole
CID 71874694
2-[4-Methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile
CID 82426411

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).