1-(1,1-dioxothiolan-3-yl)but-3-en-2-amine

C8H15NO2S — CID 105161141

IUPAC1-(1,1-dioxothiolan-3-yl)but-3-en-2-amine
SMILESC=CC(N)CC1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO2S/c1-2-8(9)5-7-3-4-12(10,11)6-7/h2,7-8H,1,3-6,9H2
InChIKeyYQBTXXHNVDQCHN-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.32
Rot. Bonds3

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

1-(1,1-dioxothiolan-3-yl)but-3-en-2-amine (PubChem CID 105161141) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)but-3-en-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)but-3-en-2-amine
PubChem CID105161141
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)but-3-en-2-amine
SMILESC=CC(N)CC1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO2S/c1-2-8(9)5-7-3-4-12(10,11)6-7/h2,7-8H,1,3-6,9H2
InChIKeyYQBTXXHNVDQCHN-UHFFFAOYSA-N
XLogP0.32
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.32
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

5-ethyl-4-[(Z)-2-methylsulfanylethenyl]-1-oxothiolan-3-amine
CID 163874396
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)hept-6-en-2-amine
CID 105153053
1-(1,1-Dioxothiolan-3-yl)hex-5-en-2-amine
CID 105153363
1-(1,1-dioxothiolan-3-yl)-N-propylbut-3-en-2-amine
CID 105161131
1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-en-2-amine
CID 105161260
1-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-2-amine
CID 105161291
1-(1,1-Dioxothiolan-3-yl)-4-methylpent-4-en-2-amine
CID 105162968
1-(1,1-Dioxothiolan-3-yl)-4-methylpent-3-en-2-amine
CID 105163280

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)but-3-en-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)but-3-en-2-amine (CID 105161141) is 1-(1,1-dioxothiolan-3-yl)but-3-en-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)but-3-en-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)but-3-en-2-amine is C=CC(N)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)but-3-en-2-amine?
The InChIKey is YQBTXXHNVDQCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-2-8(9)5-7-3-4-12(10,11)6-7/h2,7-8H,1,3-6,9H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)but-3-en-2-amine?
1-(1,1-dioxothiolan-3-yl)but-3-en-2-amine has a molecular weight of 189.28 g/mol, XLogP of 0.32, 3 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)but-3-en-2-amine is sourced from PubChem (CID 105161141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).