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

C11H21NO2S — CID 105153053

IUPAC1-(1,1-dioxothiolan-3-yl)hept-6-en-2-amine
SMILESC=CCCCC(N)CC1CCS(=O)(=O)C1
InChIInChI=1S/C11H21NO2S/c1-2-3-4-5-11(12)8-10-6-7-15(13,14)9-10/h2,10-11H,1,3-9,12H2
InChIKeyDOGUPMJUILXITN-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.49
Rot. Bonds6

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

1-(1,1-dioxothiolan-3-yl)hept-6-en-2-amine (PubChem CID 105153053) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)hept-6-en-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)hept-6-en-2-amine
PubChem CID105153053
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)hept-6-en-2-amine
SMILESC=CCCCC(N)CC1CCS(=O)(=O)C1
InChIInChI=1S/C11H21NO2S/c1-2-3-4-5-11(12)8-10-6-7-15(13,14)9-10/h2,10-11H,1,3-9,12H2
InChIKeyDOGUPMJUILXITN-UHFFFAOYSA-N
XLogP1.49
TPSA60.16 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 ≤ 51.49
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

5-ethyl-4-[(Z)-2-methylsulfanylethenyl]-1-oxothiolan-3-amine
CID 163874396
8-ethyl-6-methyl-4-[(3S)-5-methylhex-5-en-3-yl]sulfonyldecan-2-amine
CID 174253152
Cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methanamine
CID 64903915
Cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methanamine
CID 64907046
2-Methyl-2-methylsulfonyloct-7-en-3-amine
CID 104986897
1-(1,1-dioxothiolan-3-yl)-N-propylpent-4-en-2-amine
CID 105108013
1-(1,1-Dioxothiolan-3-yl)pent-4-en-2-amine
CID 105108040
1-(1,1-dioxothiolan-3-yl)-N-ethylpent-4-en-2-amine
CID 105108418
1-(1,1-dioxothiolan-3-yl)-N-methylpent-4-en-2-amine
CID 105108523
1-(1,1-dioxothiolan-3-yl)-N-propylhept-6-en-2-amine
CID 105153043
1-(2-Methylthiolan-2-yl)hex-5-en-1-amine
CID 105153093
1-(1,1-dioxothiolan-3-yl)-N-ethylhept-6-en-2-amine
CID 105153184

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)hept-6-en-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)hept-6-en-2-amine (CID 105153053) is 1-(1,1-dioxothiolan-3-yl)hept-6-en-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)hept-6-en-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)hept-6-en-2-amine is C=CCCCC(N)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)hept-6-en-2-amine?
The InChIKey is DOGUPMJUILXITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-2-3-4-5-11(12)8-10-6-7-15(13,14)9-10/h2,10-11H,1,3-9,12H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)hept-6-en-2-amine?
1-(1,1-dioxothiolan-3-yl)hept-6-en-2-amine has a molecular weight of 231.36 g/mol, XLogP of 1.49, 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)hept-6-en-2-amine is sourced from PubChem (CID 105153053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).