amino 4-methyl-1-oxodithiolane-4-carboxylate

C5H9NO3S2 — CID 118579795

IUPACamino 4-methyl-1-oxodithiolane-4-carboxylate
SMILESCC1(C(=O)ON)CSS(=O)C1
InChIInChI=1S/C5H9NO3S2/c1-5(4(7)9-6)2-10-11(8)3-5/h2-3,6H2,1H3
InChIKeyGMFVDSOXEGFGFX-UHFFFAOYSA-N
MW195.26 g/mol
LogP-0.18
Rot. Bonds1

About amino 4-methyl-1-oxodithiolane-4-carboxylate

amino 4-methyl-1-oxodithiolane-4-carboxylate (PubChem CID 118579795) has the molecular formula C5H9NO3S2 and a molecular weight of 195.26 g/mol. Its IUPAC name is amino 4-methyl-1-oxodithiolane-4-carboxylate.

Molecular Properties

Compound Nameamino 4-methyl-1-oxodithiolane-4-carboxylate
PubChem CID118579795
Molecular FormulaC5H9NO3S2
Molecular Weight195.26 g/mol
Exact Mass195.00
IUPAC Nameamino 4-methyl-1-oxodithiolane-4-carboxylate
SMILESCC1(C(=O)ON)CSS(=O)C1
InChIInChI=1S/C5H9NO3S2/c1-5(4(7)9-6)2-10-11(8)3-5/h2-3,6H2,1H3
InChIKeyGMFVDSOXEGFGFX-UHFFFAOYSA-N
XLogP-0.18
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze amino 4-methyl-1-oxodithiolane-4-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 4-methyl-1-oxodithiolane-4-carboxylate?
The IUPAC name of amino 4-methyl-1-oxodithiolane-4-carboxylate (CID 118579795) is amino 4-methyl-1-oxodithiolane-4-carboxylate.
What is the SMILES notation for amino 4-methyl-1-oxodithiolane-4-carboxylate?
The canonical SMILES for amino 4-methyl-1-oxodithiolane-4-carboxylate is CC1(C(=O)ON)CSS(=O)C1.
What is the InChIKey of amino 4-methyl-1-oxodithiolane-4-carboxylate?
The InChIKey is GMFVDSOXEGFGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S2/c1-5(4(7)9-6)2-10-11(8)3-5/h2-3,6H2,1H3.
What are the key properties of amino 4-methyl-1-oxodithiolane-4-carboxylate?
amino 4-methyl-1-oxodithiolane-4-carboxylate has a molecular weight of 195.26 g/mol, XLogP of -0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-methyl-1-oxodithiolane-4-carboxylate is sourced from PubChem (CID 118579795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).