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

C7H14ClNO2S — CID 21206242

IUPAC(1,1-dioxothiolan-3-yl)-prop-2-enylazanium chloride
SMILESC=CC[NH2+]C1CCS(=O)(=O)C1.[Cl-]
InChIInChI=1S/C7H13NO2S.ClH/c1-2-4-8-7-3-5-11(9,10)6-7;/h2,7-8H,1,3-6H2;1H
InChIKeyWKPLATIOZRZXOQ-UHFFFAOYSA-N
MW211.71 g/mol
LogP-4.07
Rot. Bonds3

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

(1,1-dioxothiolan-3-yl)-prop-2-enylazanium chloride (PubChem CID 21206242) has the molecular formula C7H14ClNO2S and a molecular weight of 211.71 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-prop-2-enylazanium chloride.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-prop-2-enylazanium chloride
PubChem CID21206242
Molecular FormulaC7H14ClNO2S
Molecular Weight211.71 g/mol
Exact Mass211.04
IUPAC Name(1,1-dioxothiolan-3-yl)-prop-2-enylazanium chloride
SMILESC=CC[NH2+]C1CCS(=O)(=O)C1.[Cl-]
InChIInChI=1S/C7H13NO2S.ClH/c1-2-4-8-7-3-5-11(9,10)6-7;/h2,7-8H,1,3-6H2;1H
InChIKeyWKPLATIOZRZXOQ-UHFFFAOYSA-N
XLogP-4.07
TPSA50.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.71
LogP ≤ 5-4.07
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 chloride?
The IUPAC name of (1,1-dioxothiolan-3-yl)-prop-2-enylazanium chloride (CID 21206242) is (1,1-dioxothiolan-3-yl)-prop-2-enylazanium chloride.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-prop-2-enylazanium chloride?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-prop-2-enylazanium chloride is C=CC[NH2+]C1CCS(=O)(=O)C1.[Cl-].
What is the InChIKey of (1,1-dioxothiolan-3-yl)-prop-2-enylazanium chloride?
The InChIKey is WKPLATIOZRZXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S.ClH/c1-2-4-8-7-3-5-11(9,10)6-7;/h2,7-8H,1,3-6H2;1H.
What are the key properties of (1,1-dioxothiolan-3-yl)-prop-2-enylazanium chloride?
(1,1-dioxothiolan-3-yl)-prop-2-enylazanium chloride has a molecular weight of 211.71 g/mol, XLogP of -4.07, 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 chloride is sourced from PubChem (CID 21206242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).