N-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine

C14H21NO3S — CID 54861845

IUPACN-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine
SMILESCCOCc1ccccc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C14H21NO3S/c1-2-18-10-13-6-4-3-5-12(13)9-15-14-7-8-19(16,17)11-14/h3-6,14-15H,2,7-11H2,1H3
InChIKeyXJLLQFPQUWPYMA-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.50
Rot. Bonds6

About N-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine

N-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine (PubChem CID 54861845) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is N-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine
PubChem CID54861845
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC NameN-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine
SMILESCCOCc1ccccc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C14H21NO3S/c1-2-18-10-13-6-4-3-5-12(13)9-15-14-7-8-19(16,17)11-14/h3-6,14-15H,2,7-11H2,1H3
InChIKeyXJLLQFPQUWPYMA-UHFFFAOYSA-N
XLogP1.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine
CID 62391393
N-[[2-(ethoxymethyl)phenyl]methyl]oxan-4-amine
CID 54861796
4-N-[[2-(ethoxymethyl)phenyl]methyl]cyclohexane-1,4-diamine
CID 79730790
(2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol
CID 2093688
(2R)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol
CID 2093686
N-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylpiperidin-4-amine
CID 60924202
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111143547
2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol
CID 43190971
N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 54927047
N-[[2-(ethoxymethyl)phenyl]methyl]thian-3-amine
CID 62871996
1-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-5-methylpyrrolidin-3-amine
CID 115708354
2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63924287

Frequently Asked Questions

What is the IUPAC name of N-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine (CID 54861845) is N-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine is CCOCc1ccccc1CNC1CCS(=O)(=O)C1.
What is the InChIKey of N-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is XJLLQFPQUWPYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-2-18-10-13-6-4-3-5-12(13)9-15-14-7-8-19(16,17)11-14/h3-6,14-15H,2,7-11H2,1H3.
What are the key properties of N-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine?
N-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 283.39 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 54861845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).