5,6-ditert-butyl-3-methyl-2H-1,3-thiazin-4-one

C13H23NOS — CID 59123900

IUPAC5,6-ditert-butyl-3-methyl-2H-1,3-thiazin-4-one
SMILESCN1CSC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C13H23NOS/c1-12(2,3)9-10(13(4,5)6)16-8-14(7)11(9)15/h8H2,1-7H3
InChIKeyRQKPMVGZNMXVKU-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.50
Rot. Bonds

About 5,6-ditert-butyl-3-methyl-2H-1,3-thiazin-4-one

5,6-ditert-butyl-3-methyl-2H-1,3-thiazin-4-one (PubChem CID 59123900) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is 5,6-ditert-butyl-3-methyl-2H-1,3-thiazin-4-one.

Molecular Properties

Compound Name5,6-ditert-butyl-3-methyl-2H-1,3-thiazin-4-one
PubChem CID59123900
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name5,6-ditert-butyl-3-methyl-2H-1,3-thiazin-4-one
SMILESCN1CSC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C13H23NOS/c1-12(2,3)9-10(13(4,5)6)16-8-14(7)11(9)15/h8H2,1-7H3
InChIKeyRQKPMVGZNMXVKU-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 23592085
3,5-ditert-butyl-4-propan-2-yl-2H-1,3-thiazole
CID 59616803
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 18936400
4-butyl-6,7-ditert-butyl-1-methyl-2H-1,4-diazepine-3,5-dione
CID 20871993
5,6-ditert-butyl-3-propyl-2H-1,3-oxazin-4-one
CID 23552400
3,4-ditert-butylpyrrole-2,5-dione
CID 149255246
4,5-ditert-butyl-1,1-dioxo-2-propyl-6,7-dihydrothiazepin-3-one
CID 20773073
4-bromo-3,5-dimethyl-2H-1,3-thiazole
CID 146392828
5-fluoro-3,4-dimethyl-2H-1,3-thiazole
CID 146392807
4,6-ditert-butylcyclopenta[d][1,3]dithiole-2,5-dione
CID 102517164
ethane;3-methyl-1,3-thiazolidin-2-one
CID 90778752

Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-3-methyl-2H-1,3-thiazin-4-one?
The IUPAC name of 5,6-ditert-butyl-3-methyl-2H-1,3-thiazin-4-one (CID 59123900) is 5,6-ditert-butyl-3-methyl-2H-1,3-thiazin-4-one.
What is the SMILES notation for 5,6-ditert-butyl-3-methyl-2H-1,3-thiazin-4-one?
The canonical SMILES for 5,6-ditert-butyl-3-methyl-2H-1,3-thiazin-4-one is CN1CSC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 5,6-ditert-butyl-3-methyl-2H-1,3-thiazin-4-one?
The InChIKey is RQKPMVGZNMXVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-12(2,3)9-10(13(4,5)6)16-8-14(7)11(9)15/h8H2,1-7H3.
What are the key properties of 5,6-ditert-butyl-3-methyl-2H-1,3-thiazin-4-one?
5,6-ditert-butyl-3-methyl-2H-1,3-thiazin-4-one has a molecular weight of 241.40 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-3-methyl-2H-1,3-thiazin-4-one is sourced from PubChem (CID 59123900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).