1-(1,1-dioxothiolan-3-yl)-N-ethylhept-6-en-2-amine

C13H25NO2S — CID 105153184

IUPAC1-(1,1-dioxothiolan-3-yl)-N-ethylhept-6-en-2-amine
SMILESC=CCCCC(CC1CCS(=O)(=O)C1)NCC
InChIInChI=1S/C13H25NO2S/c1-3-5-6-7-13(14-4-2)10-12-8-9-17(15,16)11-12/h3,12-14H,1,4-11H2,2H3
InChIKeySBDPPBADZBRSFU-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.15
Rot. Bonds8

About 1-(1,1-dioxothiolan-3-yl)-N-ethylhept-6-en-2-amine

1-(1,1-dioxothiolan-3-yl)-N-ethylhept-6-en-2-amine (PubChem CID 105153184) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-ethylhept-6-en-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-ethylhept-6-en-2-amine
PubChem CID105153184
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-ethylhept-6-en-2-amine
SMILESC=CCCCC(CC1CCS(=O)(=O)C1)NCC
InChIInChI=1S/C13H25NO2S/c1-3-5-6-7-13(14-4-2)10-12-8-9-17(15,16)11-12/h3,12-14H,1,4-11H2,2H3
InChIKeySBDPPBADZBRSFU-UHFFFAOYSA-N
XLogP2.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.15
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

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-(6-bicyclo[3.2.0]hept-3-enyl)-1,1-dioxothiolan-3-amine
CID 43222613
N-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 43679687
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43757090
N-(6-bicyclo[3.2.0]hept-3-enyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 43780146
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43780159
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 54905184
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 54915324
2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylheptan-1-amine
CID 55083892
2-(1,1-dioxothiolan-3-yl)-N-propan-2-yloctan-1-amine
CID 55211720

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethylhept-6-en-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethylhept-6-en-2-amine (CID 105153184) is 1-(1,1-dioxothiolan-3-yl)-N-ethylhept-6-en-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-ethylhept-6-en-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-ethylhept-6-en-2-amine is C=CCCCC(CC1CCS(=O)(=O)C1)NCC.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-ethylhept-6-en-2-amine?
The InChIKey is SBDPPBADZBRSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-3-5-6-7-13(14-4-2)10-12-8-9-17(15,16)11-12/h3,12-14H,1,4-11H2,2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-ethylhept-6-en-2-amine?
1-(1,1-dioxothiolan-3-yl)-N-ethylhept-6-en-2-amine has a molecular weight of 259.41 g/mol, XLogP of 2.15, 8 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-ethylhept-6-en-2-amine is sourced from PubChem (CID 105153184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).