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

C14H19NO4S — CID 62017766

IUPAC3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO4S/c1-15(13-5-6-20(17,18)10-13)8-12-7-11(9-16)3-4-14(12)19-2/h3-4,7,9,13H,5-6,8,10H2,1-2H3
InChIKeyLIOJGBBEIGZWDP-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.13
Rot. Bonds5

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

3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde (PubChem CID 62017766) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde
PubChem CID62017766
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO4S/c1-15(13-5-6-20(17,18)10-13)8-12-7-11(9-16)3-4-14(12)19-2/h3-4,7,9,13H,5-6,8,10H2,1-2H3
InChIKeyLIOJGBBEIGZWDP-UHFFFAOYSA-N
XLogP1.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[(dimethylamino)methyl]-4-methoxybenzaldehyde
CID 3159838
4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde
CID 62052358
N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 60669797
4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol
CID 104637884
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol
CID 82981858
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 7612355
N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82134181
2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110767252
2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7669313
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 1251787
3-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxybenzaldehyde
CID 62017023
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
CID 7259607

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde (CID 62017766) is 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1CN(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde?
The InChIKey is LIOJGBBEIGZWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-15(13-5-6-20(17,18)10-13)8-12-7-11(9-16)3-4-14(12)19-2/h3-4,7,9,13H,5-6,8,10H2,1-2H3.
What are the key properties of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde?
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde has a molecular weight of 297.38 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 62017766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).