methyl (1S,4R)-1-oxodithiolane-4-carboxylate

C5H8O3S2 — CID 163082546

IUPACmethyl (1S,4R)-1-oxodithiolane-4-carboxylate
SMILESCOC(=O)[C@@H]1CS[S@](=O)C1
InChIInChI=1S/C5H8O3S2/c1-8-5(6)4-2-9-10(7)3-4/h4H,2-3H2,1H3/t4-,10+/m1/s1
InChIKeyLSFPPLMNEFCRDI-KNODYTOMSA-N
MW180.25 g/mol
LogP0.19
Rot. Bonds1

About methyl (1S,4R)-1-oxodithiolane-4-carboxylate

methyl (1S,4R)-1-oxodithiolane-4-carboxylate (PubChem CID 163082546) has the molecular formula C5H8O3S2 and a molecular weight of 180.25 g/mol. Its IUPAC name is methyl (1S,4R)-1-oxodithiolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R)-1-oxodithiolane-4-carboxylate
PubChem CID163082546
Molecular FormulaC5H8O3S2
Molecular Weight180.25 g/mol
Exact Mass179.99
IUPAC Namemethyl (1S,4R)-1-oxodithiolane-4-carboxylate
SMILESCOC(=O)[C@@H]1CS[S@](=O)C1
InChIInChI=1S/C5H8O3S2/c1-8-5(6)4-2-9-10(7)3-4/h4H,2-3H2,1H3/t4-,10+/m1/s1
InChIKeyLSFPPLMNEFCRDI-KNODYTOMSA-N
XLogP0.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R)-1-oxodithiolane-4-carboxylate?
The IUPAC name of methyl (1S,4R)-1-oxodithiolane-4-carboxylate (CID 163082546) is methyl (1S,4R)-1-oxodithiolane-4-carboxylate.
What is the SMILES notation for methyl (1S,4R)-1-oxodithiolane-4-carboxylate?
The canonical SMILES for methyl (1S,4R)-1-oxodithiolane-4-carboxylate is COC(=O)[C@@H]1CS[S@](=O)C1.
What is the InChIKey of methyl (1S,4R)-1-oxodithiolane-4-carboxylate?
The InChIKey is LSFPPLMNEFCRDI-KNODYTOMSA-N. The full InChI is InChI=1S/C5H8O3S2/c1-8-5(6)4-2-9-10(7)3-4/h4H,2-3H2,1H3/t4-,10+/m1/s1.
What are the key properties of methyl (1S,4R)-1-oxodithiolane-4-carboxylate?
methyl (1S,4R)-1-oxodithiolane-4-carboxylate has a molecular weight of 180.25 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R)-1-oxodithiolane-4-carboxylate is sourced from PubChem (CID 163082546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).