1-(1,1-dioxothiolan-3-yl)-N-ethylhex-5-en-1-amine

C12H23NO2S — CID 115336846

IUPAC1-(1,1-dioxothiolan-3-yl)-N-ethylhex-5-en-1-amine
SMILESC=CCCCC(NCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO2S/c1-3-5-6-7-12(13-4-2)11-8-9-16(14,15)10-11/h3,11-13H,1,4-10H2,2H3
InChIKeyFDJMFGFFFKTXAE-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.76
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-N-ethylhex-5-en-1-amine

1-(1,1-dioxothiolan-3-yl)-N-ethylhex-5-en-1-amine (PubChem CID 115336846) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-ethylhex-5-en-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-ethylhex-5-en-1-amine
PubChem CID115336846
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-ethylhex-5-en-1-amine
SMILESC=CCCCC(NCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO2S/c1-3-5-6-7-12(13-4-2)11-8-9-16(14,15)10-11/h3,11-13H,1,4-10H2,2H3
InChIKeyFDJMFGFFFKTXAE-UHFFFAOYSA-N
XLogP1.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxothian-3-yl)-N-ethylbutan-1-amine
CID 83050384
1-(1,1-dioxothiolan-3-yl)-N-propylnonan-1-amine
CID 115336970
1-(4,4-difluorocyclohexyl)-N-ethylhex-5-en-1-amine
CID 105153076
1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpentan-1-amine
CID 115336853
1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylpropan-1-amine
CID 62881944
1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5-dimethylhex-3-yn-1-amine
CID 114190328
N-ethyl-1-(thiolan-3-yl)oct-7-en-1-amine
CID 107011890
1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine
CID 113289799
1-(2,2-dimethylcyclohexyl)-N-ethylhex-5-en-1-amine
CID 107189124
N-ethyl-1-(3-ethylcyclohexyl)oct-7-en-1-amine
CID 107009239
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine
CID 64905384
N-ethyl-1-(3-methyloxolan-2-yl)hex-5-en-1-amine
CID 104986910

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethylhex-5-en-1-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethylhex-5-en-1-amine (CID 115336846) is 1-(1,1-dioxothiolan-3-yl)-N-ethylhex-5-en-1-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-ethylhex-5-en-1-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-ethylhex-5-en-1-amine is C=CCCCC(NCC)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-ethylhex-5-en-1-amine?
The InChIKey is FDJMFGFFFKTXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-5-6-7-12(13-4-2)11-8-9-16(14,15)10-11/h3,11-13H,1,4-10H2,2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-ethylhex-5-en-1-amine?
1-(1,1-dioxothiolan-3-yl)-N-ethylhex-5-en-1-amine has a molecular weight of 245.39 g/mol, XLogP of 1.76, 7 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)-N-ethylhex-5-en-1-amine is sourced from PubChem (CID 115336846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).