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

C14H21NO3S — CID 105095465

IUPAC2-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N-methylethanamine
SMILESCNC(CC1CCS(=O)(=O)C1)c1ccc(OC)cc1
InChIInChI=1S/C14H21NO3S/c1-15-14(9-11-7-8-19(16,17)10-11)12-3-5-13(18-2)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3
InChIKeyCSEXMBJELQBQCP-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.78
Rot. Bonds5

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

2-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N-methylethanamine (PubChem CID 105095465) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N-methylethanamine
PubChem CID105095465
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N-methylethanamine
SMILESCNC(CC1CCS(=O)(=O)C1)c1ccc(OC)cc1
InChIInChI=1S/C14H21NO3S/c1-15-14(9-11-7-8-19(16,17)10-11)12-3-5-13(18-2)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3
InChIKeyCSEXMBJELQBQCP-UHFFFAOYSA-N
XLogP1.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine
CID 105121790
1-(4-methoxyphenyl)-N-methyl-2-pyrrolidin-3-ylethanamine
CID 116951547
[2-(1,1-dioxothiolan-3-yl)-1-(5-methoxy-3-pyridinyl)ethyl]hydrazine
CID 105329744
[2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)ethyl]hydrazine
CID 105292845
2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine
CID 105187986
N-[(1,1-dioxothian-4-yl)methyl]-1-(4-methoxyphenyl)-2-methylpropan-1-amine
CID 102561070
1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 105140351
2-cyclobutyl-N-ethyl-1-(4-methoxyphenyl)ethanamine
CID 65458581
1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 105141005
1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
CID 105131622
2-chloro-1-(4-methoxyphenyl)-N-methylethanamine
CID 116952568
2-(1,1-dioxothiolan-3-yl)-1-(4-propan-2-ylphenyl)ethanamine
CID 105144795

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N-methylethanamine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N-methylethanamine (CID 105095465) is 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N-methylethanamine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N-methylethanamine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N-methylethanamine is CNC(CC1CCS(=O)(=O)C1)c1ccc(OC)cc1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N-methylethanamine?
The InChIKey is CSEXMBJELQBQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-15-14(9-11-7-8-19(16,17)10-11)12-3-5-13(18-2)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N-methylethanamine?
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N-methylethanamine has a molecular weight of 283.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N-methylethanamine is sourced from PubChem (CID 105095465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).