1-(1,1-dioxothiolan-3-yl)-N-propylpent-4-en-2-amine

C12H23NO2S — CID 105108013

IUPAC1-(1,1-dioxothiolan-3-yl)-N-propylpent-4-en-2-amine
SMILESC=CCC(CC1CCS(=O)(=O)C1)NCCC
InChIInChI=1S/C12H23NO2S/c1-3-5-12(13-7-4-2)9-11-6-8-16(14,15)10-11/h3,11-13H,1,4-10H2,2H3
InChIKeyNNSJLTWAZQLLNE-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.76
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-N-propylpent-4-en-2-amine

1-(1,1-dioxothiolan-3-yl)-N-propylpent-4-en-2-amine (PubChem CID 105108013) 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-propylpent-4-en-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-propylpent-4-en-2-amine
PubChem CID105108013
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-propylpent-4-en-2-amine
SMILESC=CCC(CC1CCS(=O)(=O)C1)NCCC
InChIInChI=1S/C12H23NO2S/c1-3-5-12(13-7-4-2)9-11-6-8-16(14,15)10-11/h3,11-13H,1,4-10H2,2H3
InChIKeyNNSJLTWAZQLLNE-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-methylsulfonylbutan-2-amine
CID 121516694
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
2-(1-Cyclopentylprop-2-enylsulfonyl)pyrrolidine
CID 175273150
N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43181943
N-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine
CID 43191011
N-(6-bicyclo[3.2.0]hept-3-enyl)-1,1-dioxothiolan-3-amine
CID 43222613
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothiolan-3-amine
CID 43225119
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-[(1,1-dioxothiolan-3-yl)methyl]-5-methylheptan-3-amine
CID 54915366

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-propylpent-4-en-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-propylpent-4-en-2-amine (CID 105108013) is 1-(1,1-dioxothiolan-3-yl)-N-propylpent-4-en-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-propylpent-4-en-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-propylpent-4-en-2-amine is C=CCC(CC1CCS(=O)(=O)C1)NCCC.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-propylpent-4-en-2-amine?
The InChIKey is NNSJLTWAZQLLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-5-12(13-7-4-2)9-11-6-8-16(14,15)10-11/h3,11-13H,1,4-10H2,2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-propylpent-4-en-2-amine?
1-(1,1-dioxothiolan-3-yl)-N-propylpent-4-en-2-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-propylpent-4-en-2-amine is sourced from PubChem (CID 105108013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).