2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4,5-dimethylphenol

C17H27NO3S — CID 24605390

IUPAC2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4,5-dimethylphenol
SMILESCc1cc(O)c(CN(CC(C)C)C2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C17H27NO3S/c1-12(2)9-18(16-5-6-22(20,21)11-16)10-15-7-13(3)14(4)8-17(15)19/h7-8,12,16,19H,5-6,9-11H2,1-4H3
InChIKeyLXPPLHNQLRVTNP-UHFFFAOYSA-N
MW325.47 g/mol
LogP2.65
Rot. Bonds5

About 2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4,5-dimethylphenol

2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4,5-dimethylphenol (PubChem CID 24605390) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4,5-dimethylphenol.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4,5-dimethylphenol
PubChem CID24605390
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4,5-dimethylphenol
SMILESCc1cc(O)c(CN(CC(C)C)C2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C17H27NO3S/c1-12(2)9-18(16-5-6-22(20,21)11-16)10-15-7-13(3)14(4)8-17(15)19/h7-8,12,16,19H,5-6,9-11H2,1-4H3
InChIKeyLXPPLHNQLRVTNP-UHFFFAOYSA-N
XLogP2.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-[(4-fluoro-2-methylphenyl)methyl]amino]acetic acid
CID 65059301
2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059588
1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione
CID 24605501
N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 43047631
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol
CID 82981858
2-[[cyclopentyl(2-methylpropyl)amino]methyl]-5-methoxyphenol
CID 82983460
4-(3,4-dimethylphenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 25383275
1-[3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2,4,6-trimethylphenyl]ethanone
CID 94704671
4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol
CID 82982632
[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium
CID 9242132
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium
CID 9242140
(E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide
CID 42884758

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4,5-dimethylphenol?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4,5-dimethylphenol (CID 24605390) is 2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4,5-dimethylphenol.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4,5-dimethylphenol?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4,5-dimethylphenol is Cc1cc(O)c(CN(CC(C)C)C2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4,5-dimethylphenol?
The InChIKey is LXPPLHNQLRVTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-12(2)9-18(16-5-6-22(20,21)11-16)10-15-7-13(3)14(4)8-17(15)19/h7-8,12,16,19H,5-6,9-11H2,1-4H3.
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4,5-dimethylphenol?
2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4,5-dimethylphenol has a molecular weight of 325.47 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4,5-dimethylphenol is sourced from PubChem (CID 24605390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).