1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride

C7H14ClNO2S — CID 45074742

IUPAC1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride
SMILESC=CCNC1CCS(=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
LogP0.37
Rot. Bonds3

About 1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride

1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride (PubChem CID 45074742) has the molecular formula C7H14ClNO2S and a molecular weight of 211.71 g/mol. Its IUPAC name is 1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride.

Molecular Properties

Compound Name1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride
PubChem CID45074742
Molecular FormulaC7H14ClNO2S
Molecular Weight211.71 g/mol
Exact Mass211.04
IUPAC Name1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride
SMILESC=CCNC1CCS(=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
XLogP0.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.71
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride?
The IUPAC name of 1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride (CID 45074742) is 1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride.
What is the SMILES notation for 1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride?
The canonical SMILES for 1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride is C=CCNC1CCS(=O)(=O)C1.Cl.
What is the InChIKey of 1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride?
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-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride?
1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride has a molecular weight of 211.71 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride is sourced from PubChem (CID 45074742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).