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

C8H16NO2S+ — CID 3864063

IUPAC(3-methyl-1,1-dioxothiolan-3-yl)-prop-2-enylazanium
SMILESC=CC[NH2+]C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO2S/c1-3-5-9-8(2)4-6-12(10,11)7-8/h3,9H,1,4-7H2,2H3/p+1
InChIKeyORJPJRJOQNUOPX-UHFFFAOYSA-O
MW190.29 g/mol
LogP-0.69
Rot. Bonds3

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

(3-methyl-1,1-dioxothiolan-3-yl)-prop-2-enylazanium (PubChem CID 3864063) has the molecular formula C8H16NO2S+ and a molecular weight of 190.29 g/mol. Its IUPAC name is (3-methyl-1,1-dioxothiolan-3-yl)-prop-2-enylazanium.

Molecular Properties

Compound Name(3-methyl-1,1-dioxothiolan-3-yl)-prop-2-enylazanium
PubChem CID3864063
Molecular FormulaC8H16NO2S+
Molecular Weight190.29 g/mol
Exact Mass190.09
IUPAC Name(3-methyl-1,1-dioxothiolan-3-yl)-prop-2-enylazanium
SMILESC=CC[NH2+]C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO2S/c1-3-5-9-8(2)4-6-12(10,11)7-8/h3,9H,1,4-7H2,2H3/p+1
InChIKeyORJPJRJOQNUOPX-UHFFFAOYSA-O
XLogP-0.69
TPSA50.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 5-0.69
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 (3-methyl-1,1-dioxothiolan-3-yl)-prop-2-enylazanium?
The IUPAC name of (3-methyl-1,1-dioxothiolan-3-yl)-prop-2-enylazanium (CID 3864063) is (3-methyl-1,1-dioxothiolan-3-yl)-prop-2-enylazanium.
What is the SMILES notation for (3-methyl-1,1-dioxothiolan-3-yl)-prop-2-enylazanium?
The canonical SMILES for (3-methyl-1,1-dioxothiolan-3-yl)-prop-2-enylazanium is C=CC[NH2+]C1(C)CCS(=O)(=O)C1.
What is the InChIKey of (3-methyl-1,1-dioxothiolan-3-yl)-prop-2-enylazanium?
The InChIKey is ORJPJRJOQNUOPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15NO2S/c1-3-5-9-8(2)4-6-12(10,11)7-8/h3,9H,1,4-7H2,2H3/p+1.
What are the key properties of (3-methyl-1,1-dioxothiolan-3-yl)-prop-2-enylazanium?
(3-methyl-1,1-dioxothiolan-3-yl)-prop-2-enylazanium has a molecular weight of 190.29 g/mol, XLogP of -0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,1-dioxothiolan-3-yl)-prop-2-enylazanium is sourced from PubChem (CID 3864063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).