disodium;2-(2-sulfanylidene-2-sulfidoethoxy)ethanedithioate

C4H4Na2OS4 — CID 28323

IUPACdisodium;2-(2-sulfanylidene-2-sulfidoethoxy)ethanedithioate
SMILESS=C([S-])COCC(=S)[S-].[Na+].[Na+]
InChIInChI=1S/C4H6OS4.2Na/c6-3(7)1-5-2-4(8)9;;/h1-2H2,(H,6,7)(H,8,9);;/q;2*+1/p-2
InChIKeyLMXWJQNYCSDVDU-UHFFFAOYSA-L
MW242.32 g/mol
LogP-5.24
Rot. Bonds4

About disodium;2-(2-sulfanylidene-2-sulfidoethoxy)ethanedithioate

disodium;2-(2-sulfanylidene-2-sulfidoethoxy)ethanedithioate (PubChem CID 28323) has the molecular formula C4H4Na2OS4 and a molecular weight of 242.32 g/mol. Its IUPAC name is disodium;2-(2-sulfanylidene-2-sulfidoethoxy)ethanedithioate.

Molecular Properties

Compound Namedisodium;2-(2-sulfanylidene-2-sulfidoethoxy)ethanedithioate
PubChem CID28323
Molecular FormulaC4H4Na2OS4
Molecular Weight242.32 g/mol
Exact Mass241.89
IUPAC Namedisodium;2-(2-sulfanylidene-2-sulfidoethoxy)ethanedithioate
SMILESS=C([S-])COCC(=S)[S-].[Na+].[Na+]
InChIInChI=1S/C4H6OS4.2Na/c6-3(7)1-5-2-4(8)9;;/h1-2H2,(H,6,7)(H,8,9);;/q;2*+1/p-2
InChIKeyLMXWJQNYCSDVDU-UHFFFAOYSA-L
XLogP-5.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-5.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

Tetrathiodiglycolic acid
CID 28324

Frequently Asked Questions

What is the IUPAC name of disodium;2-(2-sulfanylidene-2-sulfidoethoxy)ethanedithioate?
The IUPAC name of disodium;2-(2-sulfanylidene-2-sulfidoethoxy)ethanedithioate (CID 28323) is disodium;2-(2-sulfanylidene-2-sulfidoethoxy)ethanedithioate.
What is the SMILES notation for disodium;2-(2-sulfanylidene-2-sulfidoethoxy)ethanedithioate?
The canonical SMILES for disodium;2-(2-sulfanylidene-2-sulfidoethoxy)ethanedithioate is S=C([S-])COCC(=S)[S-].[Na+].[Na+].
What is the InChIKey of disodium;2-(2-sulfanylidene-2-sulfidoethoxy)ethanedithioate?
The InChIKey is LMXWJQNYCSDVDU-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6OS4.2Na/c6-3(7)1-5-2-4(8)9;;/h1-2H2,(H,6,7)(H,8,9);;/q;2*+1/p-2.
What are the key properties of disodium;2-(2-sulfanylidene-2-sulfidoethoxy)ethanedithioate?
disodium;2-(2-sulfanylidene-2-sulfidoethoxy)ethanedithioate has a molecular weight of 242.32 g/mol, XLogP of -5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(2-sulfanylidene-2-sulfidoethoxy)ethanedithioate is sourced from PubChem (CID 28323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).