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

C11H21NO2S — CID 105161131

IUPAC1-(1,1-dioxothiolan-3-yl)-N-propylbut-3-en-2-amine
SMILESC=CC(CC1CCS(=O)(=O)C1)NCCC
InChIInChI=1S/C11H21NO2S/c1-3-6-12-11(4-2)8-10-5-7-15(13,14)9-10/h4,10-12H,2-3,5-9H2,1H3
InChIKeyIXKCCTKDYVORPS-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.37
Rot. Bonds6

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

1-(1,1-dioxothiolan-3-yl)-N-propylbut-3-en-2-amine (PubChem CID 105161131) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-propylbut-3-en-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-propylbut-3-en-2-amine
PubChem CID105161131
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-propylbut-3-en-2-amine
SMILESC=CC(CC1CCS(=O)(=O)C1)NCCC
InChIInChI=1S/C11H21NO2S/c1-3-6-12-11(4-2)8-10-5-7-15(13,14)9-10/h4,10-12H,2-3,5-9H2,1H3
InChIKeyIXKCCTKDYVORPS-UHFFFAOYSA-N
XLogP1.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.37
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-propylbut-3-en-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-propylbut-3-en-2-amine (CID 105161131) is 1-(1,1-dioxothiolan-3-yl)-N-propylbut-3-en-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-propylbut-3-en-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-propylbut-3-en-2-amine is C=CC(CC1CCS(=O)(=O)C1)NCCC.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-propylbut-3-en-2-amine?
The InChIKey is IXKCCTKDYVORPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-3-6-12-11(4-2)8-10-5-7-15(13,14)9-10/h4,10-12H,2-3,5-9H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-propylbut-3-en-2-amine?
1-(1,1-dioxothiolan-3-yl)-N-propylbut-3-en-2-amine has a molecular weight of 231.36 g/mol, XLogP of 1.37, 6 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-propylbut-3-en-2-amine is sourced from PubChem (CID 105161131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).