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

C15H23NO2S — CID 105121790

IUPAC2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine
SMILESCCc1ccc(C(CC2CCS(=O)(=O)C2)NC)cc1
InChIInChI=1S/C15H23NO2S/c1-3-12-4-6-14(7-5-12)15(16-2)10-13-8-9-19(17,18)11-13/h4-7,13,15-16H,3,8-11H2,1-2H3
InChIKeyLCBZZWXHSIFZME-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.33
Rot. Bonds5

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

2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine (PubChem CID 105121790) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine
PubChem CID105121790
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine
SMILESCCc1ccc(C(CC2CCS(=O)(=O)C2)NC)cc1
InChIInChI=1S/C15H23NO2S/c1-3-12-4-6-14(7-5-12)15(16-2)10-13-8-9-19(17,18)11-13/h4-7,13,15-16H,3,8-11H2,1-2H3
InChIKeyLCBZZWXHSIFZME-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)ethyl]hydrazine
CID 105292845
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 105095465
2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine
CID 105187986
2-cycloheptyl-1-(4-ethylphenyl)-N-methylethanamine
CID 114457545
1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 105140351
[2-cyclopropyl-1-(4-ethylphenyl)ethyl]hydrazine
CID 105197252
1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine
CID 115336770
N-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine
CID 63923514
1-(1,1-dioxothiolan-3-yl)-3-(5-ethyl-2-pyridinyl)propan-2-amine
CID 105168878
2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-fluorophenyl)ethanamine
CID 105119761
2-cyclopentyl-N-methyl-1-(4-propylphenyl)ethanamine
CID 60771358
3-cyclopentyl-1-(4-ethylphenyl)-N-methylpropan-1-amine
CID 43484696

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine (CID 105121790) is 2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine is CCc1ccc(C(CC2CCS(=O)(=O)C2)NC)cc1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine?
The InChIKey is LCBZZWXHSIFZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-3-12-4-6-14(7-5-12)15(16-2)10-13-8-9-19(17,18)11-13/h4-7,13,15-16H,3,8-11H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine?
2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine has a molecular weight of 281.42 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine is sourced from PubChem (CID 105121790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).