2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol

C13H19NO4S — CID 43190984

IUPAC2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C(C)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H19NO4S/c1-9(14-10-5-6-19(16,17)8-10)12-7-11(18-2)3-4-13(12)15/h3-4,7,9-10,14-15H,5-6,8H2,1-2H3
InChIKeyZSNPYBFNYGAVMX-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.24
Rot. Bonds4

About 2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol

2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol (PubChem CID 43190984) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol
PubChem CID43190984
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C(C)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H19NO4S/c1-9(14-10-5-6-19(16,17)8-10)12-7-11(18-2)3-4-13(12)15/h3-4,7,9-10,14-15H,5-6,8H2,1-2H3
InChIKeyZSNPYBFNYGAVMX-UHFFFAOYSA-N
XLogP1.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 81375776
2-[1-[(1,1-dioxothian-4-yl)amino]ethyl]-4-methylphenol
CID 43615113
2-[1-(hydroxyamino)ethyl]-4-methoxyphenol
CID 82685754
N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43177596
2-[1-(cycloheptylamino)ethyl]-5-methoxyphenol
CID 43202473
N-(1,1-dioxothian-4-yl)-2-hydroxy-5-methoxybenzamide
CID 60975569
N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 81422839
2-[1-[(1,3-dimethylpiperidin-4-yl)amino]ethyl]-4-methoxyphenol
CID 104582309
2-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]propanamide
CID 43545388
N-(1-naphthalen-1-ylethyl)-1,1-dioxothiolan-3-amine
CID 43177589
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
CID 111792272
(3R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 94045256

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol?
The IUPAC name of 2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol (CID 43190984) is 2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol.
What is the SMILES notation for 2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol?
The canonical SMILES for 2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol is COc1ccc(O)c(C(C)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol?
The InChIKey is ZSNPYBFNYGAVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9(14-10-5-6-19(16,17)8-10)12-7-11(18-2)3-4-13(12)15/h3-4,7,9-10,14-15H,5-6,8H2,1-2H3.
What are the key properties of 2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol?
2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol has a molecular weight of 285.36 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol is sourced from PubChem (CID 43190984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).