1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine

C15H23NO2S — CID 115336770

IUPAC1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine
SMILESCCc1ccc(CC(NC)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H23NO2S/c1-3-12-4-6-13(7-5-12)10-15(16-2)14-8-9-19(17,18)11-14/h4-7,14-16H,3,8-11H2,1-2H3
InChIKeyGNQABYCCVVJKOR-UHFFFAOYSA-N
MW281.42 g/mol
LogP1.81
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine

1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine (PubChem CID 115336770) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine
PubChem CID115336770
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine
SMILESCCc1ccc(CC(NC)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H23NO2S/c1-3-12-4-6-13(7-5-12)10-15(16-2)14-8-9-19(17,18)11-14/h4-7,14-16H,3,8-11H2,1-2H3
InChIKeyGNQABYCCVVJKOR-UHFFFAOYSA-N
XLogP1.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol
CID 115336672
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine
CID 64905384
2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 115336742
1-(1,1-dioxothiolan-3-yl)-N-methyl-3-phenylpropan-1-amine
CID 55128835
2-(5-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 103049012
[1-(1,1-dioxothiolan-3-yl)-2-phenylethyl]hydrazine
CID 105258752
1-(3-bicyclo[3.1.0]hexanyl)-2-(4-ethylphenyl)-N-methylethanamine
CID 115802996
2-(4-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 114856740
1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 104794224
2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine
CID 105121790
1-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methylindazol-3-yl)ethanamine
CID 115336622
1-(1,1-dioxothiolan-3-yl)-N-methyl-2-propoxyethanamine
CID 115336717

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine (CID 115336770) is 1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine is CCc1ccc(CC(NC)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine?
The InChIKey is GNQABYCCVVJKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-3-12-4-6-13(7-5-12)10-15(16-2)14-8-9-19(17,18)11-14/h4-7,14-16H,3,8-11H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine?
1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine has a molecular weight of 281.42 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine is sourced from PubChem (CID 115336770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).