disodium;2,2-bis(sulfanyl)butanedioate

C4H4Na2O4S2 — CID 21153096

IUPACdisodium;2,2-bis(sulfanyl)butanedioate
SMILESO=C([O-])CC(S)(S)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C4H6O4S2.2Na/c5-2(6)1-4(9,10)3(7)8;;/h9-10H,1H2,(H,5,6)(H,7,8);;/q;2*+1/p-2
InChIKeyMKCRFVKOJQYNAL-UHFFFAOYSA-L
MW226.19 g/mol
LogP-8.56
Rot. Bonds3

About disodium;2,2-bis(sulfanyl)butanedioate

disodium;2,2-bis(sulfanyl)butanedioate (PubChem CID 21153096) has the molecular formula C4H4Na2O4S2 and a molecular weight of 226.19 g/mol. Its IUPAC name is disodium;2,2-bis(sulfanyl)butanedioate.

Molecular Properties

Compound Namedisodium;2,2-bis(sulfanyl)butanedioate
PubChem CID21153096
Molecular FormulaC4H4Na2O4S2
Molecular Weight226.19 g/mol
Exact Mass225.93
IUPAC Namedisodium;2,2-bis(sulfanyl)butanedioate
SMILESO=C([O-])CC(S)(S)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C4H6O4S2.2Na/c5-2(6)1-4(9,10)3(7)8;;/h9-10H,1H2,(H,5,6)(H,7,8);;/q;2*+1/p-2
InChIKeyMKCRFVKOJQYNAL-UHFFFAOYSA-L
XLogP-8.56
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-8.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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sodium;2-hydroxypropane-1,2,3-tricarboxylate;thorium(4+)
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trisodium;2-(hydroxymethyl)propane-1,2,3-tricarboxylate
CID 59574950
trisodium;hydroxylamine;2-hydroxypropane-1,2,3-tricarboxylate
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hexapotassium;sodium;bis(2-hydroxypropane-1,2,3-tricarboxylate);hydroxide
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Frequently Asked Questions

What is the IUPAC name of disodium;2,2-bis(sulfanyl)butanedioate?
The IUPAC name of disodium;2,2-bis(sulfanyl)butanedioate (CID 21153096) is disodium;2,2-bis(sulfanyl)butanedioate.
What is the SMILES notation for disodium;2,2-bis(sulfanyl)butanedioate?
The canonical SMILES for disodium;2,2-bis(sulfanyl)butanedioate is O=C([O-])CC(S)(S)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2,2-bis(sulfanyl)butanedioate?
The InChIKey is MKCRFVKOJQYNAL-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6O4S2.2Na/c5-2(6)1-4(9,10)3(7)8;;/h9-10H,1H2,(H,5,6)(H,7,8);;/q;2*+1/p-2.
What are the key properties of disodium;2,2-bis(sulfanyl)butanedioate?
disodium;2,2-bis(sulfanyl)butanedioate has a molecular weight of 226.19 g/mol, XLogP of -8.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,2-bis(sulfanyl)butanedioate is sourced from PubChem (CID 21153096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).