1-[3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2,4,6-trimethylphenyl]ethanone

C18H27NO3S — CID 94704671

IUPAC1-[3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2,4,6-trimethylphenyl]ethanone
SMILESCCN(Cc1c(C)cc(C)c(C(C)=O)c1C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H27NO3S/c1-6-19(16-7-8-23(21,22)11-16)10-17-12(2)9-13(3)18(14(17)4)15(5)20/h9,16H,6-8,10-11H2,1-5H3/t16-/m1/s1
InChIKeyZLOLJEWPSULRPH-MRXNPFEDSA-N
MW337.49 g/mol
LogP2.82
Rot. Bonds5

About 1-[3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2,4,6-trimethylphenyl]ethanone

1-[3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2,4,6-trimethylphenyl]ethanone (PubChem CID 94704671) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2,4,6-trimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2,4,6-trimethylphenyl]ethanone
PubChem CID94704671
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name1-[3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2,4,6-trimethylphenyl]ethanone
SMILESCCN(Cc1c(C)cc(C)c(C(C)=O)c1C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H27NO3S/c1-6-19(16-7-8-23(21,22)11-16)10-17-12(2)9-13(3)18(14(17)4)15(5)20/h9,16H,6-8,10-11H2,1-5H3/t16-/m1/s1
InChIKeyZLOLJEWPSULRPH-MRXNPFEDSA-N
XLogP2.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2,4,6-trimethylphenyl]ethanone with MolForge

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Related Compounds

(3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine
CID 95173598
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,4,6-trimethylbenzamide
CID 110761487
(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 93463712
2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
CID 82040848
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,5,6-tetramethylbenzenesulfonamide
CID 42912908
(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 129370050
2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4,5-dimethylphenol
CID 24605390
N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 91843217
4-acetyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide
CID 94171292
2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059588
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 32711050
N-ethyl-1,1-dioxo-N-[(1,4,5-trimethylimidazol-2-yl)methyl]thiolan-3-amine
CID 131909781

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2,4,6-trimethylphenyl]ethanone?
The IUPAC name of 1-[3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2,4,6-trimethylphenyl]ethanone (CID 94704671) is 1-[3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2,4,6-trimethylphenyl]ethanone.
What is the SMILES notation for 1-[3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2,4,6-trimethylphenyl]ethanone?
The canonical SMILES for 1-[3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2,4,6-trimethylphenyl]ethanone is CCN(Cc1c(C)cc(C)c(C(C)=O)c1C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2,4,6-trimethylphenyl]ethanone?
The InChIKey is ZLOLJEWPSULRPH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-6-19(16-7-8-23(21,22)11-16)10-17-12(2)9-13(3)18(14(17)4)15(5)20/h9,16H,6-8,10-11H2,1-5H3/t16-/m1/s1.
What are the key properties of 1-[3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2,4,6-trimethylphenyl]ethanone?
1-[3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2,4,6-trimethylphenyl]ethanone has a molecular weight of 337.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2,4,6-trimethylphenyl]ethanone is sourced from PubChem (CID 94704671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).