4,5-ditert-butyl-2-methyl-1,2-thiazol-3-one

C12H21NOS — CID 59123901

IUPAC4,5-ditert-butyl-2-methyl-1,2-thiazol-3-one
SMILESCn1sc(C(C)(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C12H21NOS/c1-11(2,3)8-9(12(4,5)6)15-13(7)10(8)14/h1-7H3
InChIKeyJBWXJDCXGNKFBA-UHFFFAOYSA-N
MW227.37 g/mol
LogP3.04
Rot. Bonds

About 4,5-ditert-butyl-2-methyl-1,2-thiazol-3-one

4,5-ditert-butyl-2-methyl-1,2-thiazol-3-one (PubChem CID 59123901) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 4,5-ditert-butyl-2-methyl-1,2-thiazol-3-one.

Molecular Properties

Compound Name4,5-ditert-butyl-2-methyl-1,2-thiazol-3-one
PubChem CID59123901
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name4,5-ditert-butyl-2-methyl-1,2-thiazol-3-one
SMILESCn1sc(C(C)(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C12H21NOS/c1-11(2,3)8-9(12(4,5)6)15-13(7)10(8)14/h1-7H3
InChIKeyJBWXJDCXGNKFBA-UHFFFAOYSA-N
XLogP3.04
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Butyl-4,5-ditert-butyl-1,2-thiazol-3-one
CID 21060921
4,5-Ditert-butyl-2-propyl-1,2-thiazol-3-one
CID 23552382

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-2-methyl-1,2-thiazol-3-one?
The IUPAC name of 4,5-ditert-butyl-2-methyl-1,2-thiazol-3-one (CID 59123901) is 4,5-ditert-butyl-2-methyl-1,2-thiazol-3-one.
What is the SMILES notation for 4,5-ditert-butyl-2-methyl-1,2-thiazol-3-one?
The canonical SMILES for 4,5-ditert-butyl-2-methyl-1,2-thiazol-3-one is Cn1sc(C(C)(C)C)c(C(C)(C)C)c1=O.
What is the InChIKey of 4,5-ditert-butyl-2-methyl-1,2-thiazol-3-one?
The InChIKey is JBWXJDCXGNKFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-11(2,3)8-9(12(4,5)6)15-13(7)10(8)14/h1-7H3.
What are the key properties of 4,5-ditert-butyl-2-methyl-1,2-thiazol-3-one?
4,5-ditert-butyl-2-methyl-1,2-thiazol-3-one has a molecular weight of 227.37 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-2-methyl-1,2-thiazol-3-one is sourced from PubChem (CID 59123901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).