2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine

C13H21NO2S2 — CID 105166540

IUPAC2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine
SMILESCCNC(CC1CCS(=O)(=O)C1)c1sccc1C
InChIInChI=1S/C13H21NO2S2/c1-3-14-12(13-10(2)4-6-17-13)8-11-5-7-18(15,16)9-11/h4,6,11-12,14H,3,5,7-9H2,1-2H3
InChIKeyZVCCMUQFRATQJX-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.53
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine

2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine (PubChem CID 105166540) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine
PubChem CID105166540
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine
SMILESCCNC(CC1CCS(=O)(=O)C1)c1sccc1C
InChIInChI=1S/C13H21NO2S2/c1-3-14-12(13-10(2)4-6-17-13)8-11-5-7-18(15,16)9-11/h4,6,11-12,14H,3,5,7-9H2,1-2H3
InChIKeyZVCCMUQFRATQJX-UHFFFAOYSA-N
XLogP2.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclobutyl-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine
CID 115863425
1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 105140351
2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-fluorophenyl)ethanamine
CID 105119761
N-[2-cyclobutyl-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine
CID 115863501
3-cyclohexyl-N-ethyl-1-(3-methylthiophen-2-yl)propan-1-amine
CID 63503466
[2-cyclobutyl-1-(3-methylthiophen-2-yl)ethyl]hydrazine
CID 105310138
[2-cyclopentyl-1-(3-methylthiophen-2-yl)ethyl]hydrazine
CID 105299133
1-(cyclohepten-1-yl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 106657086
1-(3-chlorothiophen-2-yl)-2-cyclopropyl-N-ethylethanamine
CID 80529187
1-(3,4-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105109788
2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine
CID 105121790
1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 105141005

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine (CID 105166540) is 2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine is CCNC(CC1CCS(=O)(=O)C1)c1sccc1C.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine?
The InChIKey is ZVCCMUQFRATQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-3-14-12(13-10(2)4-6-17-13)8-11-5-7-18(15,16)9-11/h4,6,11-12,14H,3,5,7-9H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine?
2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine has a molecular weight of 287.45 g/mol, XLogP of 2.53, 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)-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine is sourced from PubChem (CID 105166540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).