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

C8H15NO2S — CID 115336612

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine
SMILESC=C(C)C(N)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO2S/c1-6(2)8(9)7-3-4-12(10,11)5-7/h7-8H,1,3-5,9H2,2H3
InChIKeyLULJQPZTMLOXQJ-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.32
Rot. Bonds2

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

1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine (PubChem CID 115336612) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine
PubChem CID115336612
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine
SMILESC=C(C)C(N)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO2S/c1-6(2)8(9)7-3-4-12(10,11)5-7/h7-8H,1,3-5,9H2,2H3
InChIKeyLULJQPZTMLOXQJ-UHFFFAOYSA-N
XLogP0.32
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

1-(1,1-dioxothiolan-3-yl)-3-methylidenepentan-1-amine
CID 115336537
1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine
CID 131521427
methyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate
CID 115046489
2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502
O-[1-(1,1-dioxothiolan-3-yl)ethyl]hydroxylamine
CID 117104622
2-(1,1-dioxothiolan-3-yl)propanediamide
CID 3152336
2-[(3R)-1,1-dioxothiolan-3-yl]propanediamide
CID 7073543
(1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine
CID 64906184
3-(1,1-dioxothiolan-3-yl)-4-methylpentan-2-ol
CID 62913879
2-(1,1-dioxothiolan-3-yl)propanoate
CID 57370501
2-cyclobutyl-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 115336614
1-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethanol
CID 82279875

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine (CID 115336612) is 1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine is C=C(C)C(N)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine?
The InChIKey is LULJQPZTMLOXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-6(2)8(9)7-3-4-12(10,11)5-7/h7-8H,1,3-5,9H2,2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine?
1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine has a molecular weight of 189.28 g/mol, XLogP of 0.32, 2 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)-2-methylprop-2-en-1-amine is sourced from PubChem (CID 115336612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).