sodium dithiolane-3-carboxylate

C4H5NaO2S2 — CID 59037046

IUPACsodium dithiolane-3-carboxylate
SMILESO=C([O-])C1CCSS1.[Na+]
InChIInChI=1S/C4H6O2S2.Na/c5-4(6)3-1-2-7-8-3;/h3H,1-2H2,(H,5,6);/q;+1/p-1
InChIKeyLEFVIYXRTPTLRH-UHFFFAOYSA-M
MW172.21 g/mol
LogP-3.11
Rot. Bonds1

About sodium dithiolane-3-carboxylate

sodium dithiolane-3-carboxylate (PubChem CID 59037046) has the molecular formula C4H5NaO2S2 and a molecular weight of 172.21 g/mol. Its IUPAC name is sodium dithiolane-3-carboxylate.

Molecular Properties

Compound Namesodium dithiolane-3-carboxylate
PubChem CID59037046
Molecular FormulaC4H5NaO2S2
Molecular Weight172.21 g/mol
Exact Mass171.96
IUPAC Namesodium dithiolane-3-carboxylate
SMILESO=C([O-])C1CCSS1.[Na+]
InChIInChI=1S/C4H6O2S2.Na/c5-4(6)3-1-2-7-8-3;/h3H,1-2H2,(H,5,6);/q;+1/p-1
InChIKeyLEFVIYXRTPTLRH-UHFFFAOYSA-M
XLogP-3.11
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 5-3.11
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 sodium dithiolane-3-carboxylate?
The IUPAC name of sodium dithiolane-3-carboxylate (CID 59037046) is sodium dithiolane-3-carboxylate.
What is the SMILES notation for sodium dithiolane-3-carboxylate?
The canonical SMILES for sodium dithiolane-3-carboxylate is O=C([O-])C1CCSS1.[Na+].
What is the InChIKey of sodium dithiolane-3-carboxylate?
The InChIKey is LEFVIYXRTPTLRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O2S2.Na/c5-4(6)3-1-2-7-8-3;/h3H,1-2H2,(H,5,6);/q;+1/p-1.
What are the key properties of sodium dithiolane-3-carboxylate?
sodium dithiolane-3-carboxylate has a molecular weight of 172.21 g/mol, XLogP of -3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium dithiolane-3-carboxylate is sourced from PubChem (CID 59037046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).