4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexan-1-one

C15H27NO2S — CID 62612717

IUPAC4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CN2CCS(=O)CC2)C1
InChIInChI=1S/C15H27NO2S/c1-15(2,3)13-4-5-14(17)12(10-13)11-16-6-8-19(18)9-7-16/h12-13H,4-11H2,1-3H3
InChIKeyLFNPRSLZHGTKHG-UHFFFAOYSA-N
MW285.45 g/mol
LogP2.08
Rot. Bonds2

About 4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexan-1-one

4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexan-1-one (PubChem CID 62612717) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is 4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexan-1-one
PubChem CID62612717
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Name4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CN2CCS(=O)CC2)C1
InChIInChI=1S/C15H27NO2S/c1-15(2,3)13-4-5-14(17)12(10-13)11-16-6-8-19(18)9-7-16/h12-13H,4-11H2,1-3H3
InChIKeyLFNPRSLZHGTKHG-UHFFFAOYSA-N
XLogP2.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexan-1-one (CID 62612717) is 4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexan-1-one is CC(C)(C)C1CCC(=O)C(CN2CCS(=O)CC2)C1.
What is the InChIKey of 4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexan-1-one?
The InChIKey is LFNPRSLZHGTKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-15(2,3)13-4-5-14(17)12(10-13)11-16-6-8-19(18)9-7-16/h12-13H,4-11H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexan-1-one?
4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexan-1-one has a molecular weight of 285.45 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexan-1-one is sourced from PubChem (CID 62612717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).