1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-en-2-amine

C10H19NO2S — CID 105161260

IUPAC1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-en-2-amine
SMILESC=CC(CC1CCS(=O)(=O)C1)NCC
InChIInChI=1S/C10H19NO2S/c1-3-10(11-4-2)7-9-5-6-14(12,13)8-9/h3,9-11H,1,4-8H2,2H3
InChIKeyYINPUPLNNOXKLJ-UHFFFAOYSA-N
MW217.33 g/mol
LogP0.98
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-en-2-amine

1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-en-2-amine (PubChem CID 105161260) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-en-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-en-2-amine
PubChem CID105161260
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-en-2-amine
SMILESC=CC(CC1CCS(=O)(=O)C1)NCC
InChIInChI=1S/C10H19NO2S/c1-3-10(11-4-2)7-9-5-6-14(12,13)8-9/h3,9-11H,1,4-8H2,2H3
InChIKeyYINPUPLNNOXKLJ-UHFFFAOYSA-N
XLogP0.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 50.98
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

2-Methyl-5-methylsulfonyl-3-prop-2-enylpiperidine
CID 123213929
N-[(2R)-but-3-en-2-yl]-1-(tert-butylsulfonylmethyl)cyclohexan-1-amine
CID 163871506
N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43181943
N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine
CID 43614826
N-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 43679687
N-(6-bicyclo[3.2.0]hept-3-enyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 43780146
N-(cyclohexylmethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60694359
N-hexyl-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60694939
1,1-dioxo-N-pentyl-2,3-dihydrothiophen-3-amine
CID 60694955
N-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60694979
1-cyclohex-3-en-1-yl-N-[(1,1-dioxothiolan-3-yl)methyl]methanamine
CID 60732597
N-(cyclohex-3-en-1-ylmethyl)-3-methylsulfonylpropan-1-amine
CID 61020189

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-en-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-en-2-amine (CID 105161260) is 1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-en-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-en-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-en-2-amine is C=CC(CC1CCS(=O)(=O)C1)NCC.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-en-2-amine?
The InChIKey is YINPUPLNNOXKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-3-10(11-4-2)7-9-5-6-14(12,13)8-9/h3,9-11H,1,4-8H2,2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-en-2-amine?
1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-en-2-amine has a molecular weight of 217.33 g/mol, XLogP of 0.98, 5 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-ethylbut-3-en-2-amine is sourced from PubChem (CID 105161260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).