3-[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-1-(4-methylphenyl)propan-1-one

C16H23NO2S — CID 99714023

IUPAC3-[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCN2CC[S@@](=O)C(C)(C)C2)cc1
InChIInChI=1S/C16H23NO2S/c1-13-4-6-14(7-5-13)15(18)8-9-17-10-11-20(19)16(2,3)12-17/h4-7H,8-12H2,1-3H3/t20-/m1/s1
InChIKeyCLGYIXQFNVCJJJ-HXUWFJFHSA-N
MW293.43 g/mol
LogP2.41
Rot. Bonds4

About 3-[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-1-(4-methylphenyl)propan-1-one

3-[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-1-(4-methylphenyl)propan-1-one (PubChem CID 99714023) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 3-[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-1-(4-methylphenyl)propan-1-one
PubChem CID99714023
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name3-[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCN2CC[S@@](=O)C(C)(C)C2)cc1
InChIInChI=1S/C16H23NO2S/c1-13-4-6-14(7-5-13)15(18)8-9-17-10-11-20(19)16(2,3)12-17/h4-7H,8-12H2,1-3H3/t20-/m1/s1
InChIKeyCLGYIXQFNVCJJJ-HXUWFJFHSA-N
XLogP2.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-1-(4-methylphenyl)propan-1-one with MolForge

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Related Compounds

1-(4-methylphenyl)-3-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
CID 63634955
1-(4-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 3024978
3-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-1-(4-methylphenyl)propan-1-one
CID 124889612
3-(4-ethyl-4-methylpiperidin-1-yl)-1-(4-methylphenyl)propan-1-one
CID 63160197
1-(4-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064813
1-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-4-phenylbutane-1,4-dione
CID 71921884
1-(4-methylphenyl)-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 62612643
3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62611633
3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 62612666
3-(4-ethylpiperidin-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62613813
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 112628840
1-(4-methylphenyl)-3-(4-propylpiperidin-1-yl)propan-1-one
CID 62612163

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 3-[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-1-(4-methylphenyl)propan-1-one (CID 99714023) is 3-[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 3-[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 3-[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)CCN2CC[S@@](=O)C(C)(C)C2)cc1.
What is the InChIKey of 3-[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-1-(4-methylphenyl)propan-1-one?
The InChIKey is CLGYIXQFNVCJJJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-13-4-6-14(7-5-13)15(18)8-9-17-10-11-20(19)16(2,3)12-17/h4-7H,8-12H2,1-3H3/t20-/m1/s1.
What are the key properties of 3-[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-1-(4-methylphenyl)propan-1-one?
3-[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-1-(4-methylphenyl)propan-1-one has a molecular weight of 293.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 99714023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).