amino thiolane-3-carboxylate

C5H9NO2S — CID 45084703

IUPACamino thiolane-3-carboxylate
SMILESNOC(=O)C1CCSC1
InChIInChI=1S/C5H9NO2S/c6-8-5(7)4-1-2-9-3-4/h4H,1-3,6H2
InChIKeyJKRQLBPPNWPWGA-UHFFFAOYSA-N
MW147.20 g/mol
LogP0.16
Rot. Bonds1

About amino thiolane-3-carboxylate

amino thiolane-3-carboxylate (PubChem CID 45084703) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is amino thiolane-3-carboxylate.

Molecular Properties

Compound Nameamino thiolane-3-carboxylate
PubChem CID45084703
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Nameamino thiolane-3-carboxylate
SMILESNOC(=O)C1CCSC1
InChIInChI=1S/C5H9NO2S/c6-8-5(7)4-1-2-9-3-4/h4H,1-3,6H2
InChIKeyJKRQLBPPNWPWGA-UHFFFAOYSA-N
XLogP0.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino thiolane-3-carboxylate 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 amino thiolane-3-carboxylate?
The IUPAC name of amino thiolane-3-carboxylate (CID 45084703) is amino thiolane-3-carboxylate.
What is the SMILES notation for amino thiolane-3-carboxylate?
The canonical SMILES for amino thiolane-3-carboxylate is NOC(=O)C1CCSC1.
What is the InChIKey of amino thiolane-3-carboxylate?
The InChIKey is JKRQLBPPNWPWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c6-8-5(7)4-1-2-9-3-4/h4H,1-3,6H2.
What are the key properties of amino thiolane-3-carboxylate?
amino thiolane-3-carboxylate has a molecular weight of 147.20 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino thiolane-3-carboxylate is sourced from PubChem (CID 45084703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).