2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol

C13H19NO4S — CID 82981858

IUPAC2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CN(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H19NO4S/c1-14(11-5-6-19(16,17)9-11)8-10-7-12(18-2)3-4-13(10)15/h3-4,7,11,15H,5-6,8-9H2,1-2H3
InChIKeyMLAYHZZUZAZNBU-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.02
Rot. Bonds4

About 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol

2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol (PubChem CID 82981858) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol
PubChem CID82981858
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CN(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H19NO4S/c1-14(11-5-6-19(16,17)9-11)8-10-7-12(18-2)3-4-13(10)15/h3-4,7,11,15H,5-6,8-9H2,1-2H3
InChIKeyMLAYHZZUZAZNBU-UHFFFAOYSA-N
XLogP1.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-7-methoxynaphthalen-2-ol
CID 51322615
4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol
CID 104637884
2-[(dimethylamino)methyl]-4-methoxyphenol
CID 12561113
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde
CID 62017766
2-(2-chloro-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110769973
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
CID 111792272
N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide
CID 18107337
N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82134181
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide
CID 51182938
N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 60669797
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)-N-methylacetamide
CID 7090839

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol (CID 82981858) is 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol is COc1ccc(O)c(CN(C)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol?
The InChIKey is MLAYHZZUZAZNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-14(11-5-6-19(16,17)9-11)8-10-7-12(18-2)3-4-13(10)15/h3-4,7,11,15H,5-6,8-9H2,1-2H3.
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol?
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol has a molecular weight of 285.36 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol is sourced from PubChem (CID 82981858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).