4-[2-(4-tert-butylphenyl)sulfonylethyl]-1,3-thiazole

C15H19NO2S2 — CID 167847775

IUPAC4-[2-(4-tert-butylphenyl)sulfonylethyl]-1,3-thiazole
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCc2cscn2)cc1
InChIInChI=1S/C15H19NO2S2/c1-15(2,3)12-4-6-14(7-5-12)20(17,18)9-8-13-10-19-11-16-13/h4-7,10-11H,8-9H2,1-3H3
InChIKeyYODQIIRHPVCPBO-UHFFFAOYSA-N
MW309.46 g/mol
LogP3.46
Rot. Bonds4

About 4-[2-(4-tert-butylphenyl)sulfonylethyl]-1,3-thiazole

4-[2-(4-tert-butylphenyl)sulfonylethyl]-1,3-thiazole (PubChem CID 167847775) has the molecular formula C15H19NO2S2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)sulfonylethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)sulfonylethyl]-1,3-thiazole
PubChem CID167847775
Molecular FormulaC15H19NO2S2
Molecular Weight309.46 g/mol
Exact Mass309.09
IUPAC Name4-[2-(4-tert-butylphenyl)sulfonylethyl]-1,3-thiazole
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCc2cscn2)cc1
InChIInChI=1S/C15H19NO2S2/c1-15(2,3)12-4-6-14(7-5-12)20(17,18)9-8-13-10-19-11-16-13/h4-7,10-11H,8-9H2,1-3H3
InChIKeyYODQIIRHPVCPBO-UHFFFAOYSA-N
XLogP3.46
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)sulfonylethyl]-1,3-thiazole?
The IUPAC name of 4-[2-(4-tert-butylphenyl)sulfonylethyl]-1,3-thiazole (CID 167847775) is 4-[2-(4-tert-butylphenyl)sulfonylethyl]-1,3-thiazole.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)sulfonylethyl]-1,3-thiazole?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)sulfonylethyl]-1,3-thiazole is CC(C)(C)c1ccc(S(=O)(=O)CCc2cscn2)cc1.
What is the InChIKey of 4-[2-(4-tert-butylphenyl)sulfonylethyl]-1,3-thiazole?
The InChIKey is YODQIIRHPVCPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S2/c1-15(2,3)12-4-6-14(7-5-12)20(17,18)9-8-13-10-19-11-16-13/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 4-[2-(4-tert-butylphenyl)sulfonylethyl]-1,3-thiazole?
4-[2-(4-tert-butylphenyl)sulfonylethyl]-1,3-thiazole has a molecular weight of 309.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenyl)sulfonylethyl]-1,3-thiazole is sourced from PubChem (CID 167847775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).