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

C9H17NO2S — CID 115336561

IUPAC1-(1,1-dioxothiolan-3-yl)-3-methylbut-2-en-1-amine
SMILESCC(C)=CC(N)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO2S/c1-7(2)5-9(10)8-3-4-13(11,12)6-8/h5,8-9H,3-4,6,10H2,1-2H3
InChIKeyWYLHTYWWFNFZTD-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.71
Rot. Bonds2

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

1-(1,1-dioxothiolan-3-yl)-3-methylbut-2-en-1-amine (PubChem CID 115336561) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-methylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-methylbut-2-en-1-amine
PubChem CID115336561
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-methylbut-2-en-1-amine
SMILESCC(C)=CC(N)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO2S/c1-7(2)5-9(10)8-3-4-13(11,12)6-8/h5,8-9H,3-4,6,10H2,1-2H3
InChIKeyWYLHTYWWFNFZTD-UHFFFAOYSA-N
XLogP0.71
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-methylbut-2-en-1-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-methylbut-2-en-1-amine (CID 115336561) is 1-(1,1-dioxothiolan-3-yl)-3-methylbut-2-en-1-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-methylbut-2-en-1-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-methylbut-2-en-1-amine is CC(C)=CC(N)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-methylbut-2-en-1-amine?
The InChIKey is WYLHTYWWFNFZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-7(2)5-9(10)8-3-4-13(11,12)6-8/h5,8-9H,3-4,6,10H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-methylbut-2-en-1-amine?
1-(1,1-dioxothiolan-3-yl)-3-methylbut-2-en-1-amine has a molecular weight of 203.31 g/mol, XLogP of 0.71, 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)-3-methylbut-2-en-1-amine is sourced from PubChem (CID 115336561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).