1-(cyclohepten-1-yl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine

C15H27NO2S — CID 106657086

IUPAC1-(cyclohepten-1-yl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
SMILESCCNC(CC1CCS(=O)(=O)C1)C1=CCCCCC1
InChIInChI=1S/C15H27NO2S/c1-2-16-15(14-7-5-3-4-6-8-14)11-13-9-10-19(17,18)12-13/h7,13,15-16H,2-6,8-12H2,1H3
InChIKeyWNTOPUAWUNCRJR-UHFFFAOYSA-N
MW285.45 g/mol
LogP2.68
Rot. Bonds5

About 1-(cyclohepten-1-yl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine

1-(cyclohepten-1-yl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine (PubChem CID 106657086) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is 1-(cyclohepten-1-yl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine.

Molecular Properties

Compound Name1-(cyclohepten-1-yl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
PubChem CID106657086
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Name1-(cyclohepten-1-yl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
SMILESCCNC(CC1CCS(=O)(=O)C1)C1=CCCCCC1
InChIInChI=1S/C15H27NO2S/c1-2-16-15(14-7-5-3-4-6-8-14)11-13-9-10-19(17,18)12-13/h7,13,15-16H,2-6,8-12H2,1H3
InChIKeyWNTOPUAWUNCRJR-UHFFFAOYSA-N
XLogP2.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(cyclohepten-1-yl)-2-(1,4-dimethylpiperazin-2-yl)-N-ethylethanamine
CID 106654179
N-[1-(cyclohexen-1-yl)-2-cyclopentylethyl]propan-1-amine
CID 63505316
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
1-(cycloocten-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 106654139
[1-(cyclohepten-1-yl)-2-cycloheptylethyl]hydrazine
CID 106650401
2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine
CID 105166540
1-(cyclohepten-1-yl)-N-ethyl-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 106657027
2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine
CID 105121790
N-[1-(cyclopenten-1-yl)-2-cyclopropylethyl]propan-1-amine
CID 62079426
1-(cycloocten-1-yl)-N-ethylhexan-1-amine
CID 106656805
1-(cyclohexen-1-yl)-N-ethyl-4-methylpentan-1-amine
CID 62080150

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohepten-1-yl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine?
The IUPAC name of 1-(cyclohepten-1-yl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine (CID 106657086) is 1-(cyclohepten-1-yl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine.
What is the SMILES notation for 1-(cyclohepten-1-yl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine?
The canonical SMILES for 1-(cyclohepten-1-yl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine is CCNC(CC1CCS(=O)(=O)C1)C1=CCCCCC1.
What is the InChIKey of 1-(cyclohepten-1-yl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine?
The InChIKey is WNTOPUAWUNCRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-2-16-15(14-7-5-3-4-6-8-14)11-13-9-10-19(17,18)12-13/h7,13,15-16H,2-6,8-12H2,1H3.
What are the key properties of 1-(cyclohepten-1-yl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine?
1-(cyclohepten-1-yl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine has a molecular weight of 285.45 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohepten-1-yl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine is sourced from PubChem (CID 106657086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).