(1,1-dioxothiolan-3-yl)-prop-2-enylazanium

C7H14NO2S+ — CID 3834709

IUPAC(1,1-dioxothiolan-3-yl)-prop-2-enylazanium
SMILESC=CC[NH2+]C1CCS(=O)(=O)C1
InChIInChI=1S/C7H13NO2S/c1-2-4-8-7-3-5-11(9,10)6-7/h2,7-8H,1,3-6H2/p+1
InChIKeyOYOKNASZLZRFFM-UHFFFAOYSA-O
MW176.26 g/mol
LogP-1.08
Rot. Bonds3

About (1,1-dioxothiolan-3-yl)-prop-2-enylazanium

(1,1-dioxothiolan-3-yl)-prop-2-enylazanium (PubChem CID 3834709) has the molecular formula C7H14NO2S+ and a molecular weight of 176.26 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-prop-2-enylazanium.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-prop-2-enylazanium
PubChem CID3834709
Molecular FormulaC7H14NO2S+
Molecular Weight176.26 g/mol
Exact Mass176.07
IUPAC Name(1,1-dioxothiolan-3-yl)-prop-2-enylazanium
SMILESC=CC[NH2+]C1CCS(=O)(=O)C1
InChIInChI=1S/C7H13NO2S/c1-2-4-8-7-3-5-11(9,10)6-7/h2,7-8H,1,3-6H2/p+1
InChIKeyOYOKNASZLZRFFM-UHFFFAOYSA-O
XLogP-1.08
TPSA50.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-dioxothiolan-3-yl)-prop-2-enylazanium?
The IUPAC name of (1,1-dioxothiolan-3-yl)-prop-2-enylazanium (CID 3834709) is (1,1-dioxothiolan-3-yl)-prop-2-enylazanium.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-prop-2-enylazanium?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-prop-2-enylazanium is C=CC[NH2+]C1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-prop-2-enylazanium?
The InChIKey is OYOKNASZLZRFFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13NO2S/c1-2-4-8-7-3-5-11(9,10)6-7/h2,7-8H,1,3-6H2/p+1.
What are the key properties of (1,1-dioxothiolan-3-yl)-prop-2-enylazanium?
(1,1-dioxothiolan-3-yl)-prop-2-enylazanium has a molecular weight of 176.26 g/mol, XLogP of -1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-prop-2-enylazanium is sourced from PubChem (CID 3834709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).