3-tert-butyl-5-methyl-1,2-thiazole 1,1-dioxide

C8H13NO2S — CID 21048558

IUPAC3-tert-butyl-5-methyl-1,2-thiazole 1,1-dioxide
SMILESCC1=CC(C(C)(C)C)=NS1(=O)=O
InChIInChI=1S/C8H13NO2S/c1-6-5-7(8(2,3)4)9-12(6,10)11/h5H,1-4H3
InChIKeyXKSBZYGUKUSQAD-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.72
Rot. Bonds

About 3-tert-butyl-5-methyl-1,2-thiazole 1,1-dioxide

3-tert-butyl-5-methyl-1,2-thiazole 1,1-dioxide (PubChem CID 21048558) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 3-tert-butyl-5-methyl-1,2-thiazole 1,1-dioxide.

Molecular Properties

Compound Name3-tert-butyl-5-methyl-1,2-thiazole 1,1-dioxide
PubChem CID21048558
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name3-tert-butyl-5-methyl-1,2-thiazole 1,1-dioxide
SMILESCC1=CC(C(C)(C)C)=NS1(=O)=O
InChIInChI=1S/C8H13NO2S/c1-6-5-7(8(2,3)4)9-12(6,10)11/h5H,1-4H3
InChIKeyXKSBZYGUKUSQAD-UHFFFAOYSA-N
XLogP1.72
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methyl-1,2-thiazole 1,1-dioxide?
The IUPAC name of 3-tert-butyl-5-methyl-1,2-thiazole 1,1-dioxide (CID 21048558) is 3-tert-butyl-5-methyl-1,2-thiazole 1,1-dioxide.
What is the SMILES notation for 3-tert-butyl-5-methyl-1,2-thiazole 1,1-dioxide?
The canonical SMILES for 3-tert-butyl-5-methyl-1,2-thiazole 1,1-dioxide is CC1=CC(C(C)(C)C)=NS1(=O)=O.
What is the InChIKey of 3-tert-butyl-5-methyl-1,2-thiazole 1,1-dioxide?
The InChIKey is XKSBZYGUKUSQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-6-5-7(8(2,3)4)9-12(6,10)11/h5H,1-4H3.
What are the key properties of 3-tert-butyl-5-methyl-1,2-thiazole 1,1-dioxide?
3-tert-butyl-5-methyl-1,2-thiazole 1,1-dioxide has a molecular weight of 187.26 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methyl-1,2-thiazole 1,1-dioxide is sourced from PubChem (CID 21048558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).