disodium;2-[carboxylato(hydroxy)methyl]sulfanyl-2-hydroxyacetate

C4H4Na2O6S — CID 22572372

IUPACdisodium;2-[carboxylato(hydroxy)methyl]sulfanyl-2-hydroxyacetate
SMILESO=C([O-])C(O)SC(O)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C4H6O6S.2Na/c5-1(6)3(9)11-4(10)2(7)8;;/h3-4,9-10H,(H,5,6)(H,7,8);;/q;2*+1/p-2
InChIKeyAYCMGXIREBKUCG-UHFFFAOYSA-L
MW226.12 g/mol
LogP-10.14
Rot. Bonds4

About disodium;2-[carboxylato(hydroxy)methyl]sulfanyl-2-hydroxyacetate

disodium;2-[carboxylato(hydroxy)methyl]sulfanyl-2-hydroxyacetate (PubChem CID 22572372) has the molecular formula C4H4Na2O6S and a molecular weight of 226.12 g/mol. Its IUPAC name is disodium;2-[carboxylato(hydroxy)methyl]sulfanyl-2-hydroxyacetate.

Molecular Properties

Compound Namedisodium;2-[carboxylato(hydroxy)methyl]sulfanyl-2-hydroxyacetate
PubChem CID22572372
Molecular FormulaC4H4Na2O6S
Molecular Weight226.12 g/mol
Exact Mass225.95
IUPAC Namedisodium;2-[carboxylato(hydroxy)methyl]sulfanyl-2-hydroxyacetate
SMILESO=C([O-])C(O)SC(O)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C4H6O6S.2Na/c5-1(6)3(9)11-4(10)2(7)8;;/h3-4,9-10H,(H,5,6)(H,7,8);;/q;2*+1/p-2
InChIKeyAYCMGXIREBKUCG-UHFFFAOYSA-L
XLogP-10.14
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 5-10.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(antimony(3+));tris(2-[carboxylato(hydroxy)methyl]sulfanyl-2-hydroxyacetate)
CID 22173781
disodium;2-(1-carboxylatoethylsulfanyl)propanoate
CID 19787423
magnesium;disodium;2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate
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sodium;2,3-dihydroxybutanedioate;nickel(2+)
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CID 86636910
2,3-dihydroxybutanedioate
CID 19608871
sodium;pentakis(2-hydroxypropanoate);thorium(4+)
CID 159864305
azanium;potassium;sodium;2,3-dihydroxybutanedioate;chloride
CID 160595070
lithium;sodium;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 140580975
CID 139243453
CID 139243453
dipotassium;(2R,3S)-2,3-dihydroxybutanedioate
CID 6452017
zinc 2-hydroxypropanedioate
CID 20549630

Frequently Asked Questions

What is the IUPAC name of disodium;2-[carboxylato(hydroxy)methyl]sulfanyl-2-hydroxyacetate?
The IUPAC name of disodium;2-[carboxylato(hydroxy)methyl]sulfanyl-2-hydroxyacetate (CID 22572372) is disodium;2-[carboxylato(hydroxy)methyl]sulfanyl-2-hydroxyacetate.
What is the SMILES notation for disodium;2-[carboxylato(hydroxy)methyl]sulfanyl-2-hydroxyacetate?
The canonical SMILES for disodium;2-[carboxylato(hydroxy)methyl]sulfanyl-2-hydroxyacetate is O=C([O-])C(O)SC(O)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-[carboxylato(hydroxy)methyl]sulfanyl-2-hydroxyacetate?
The InChIKey is AYCMGXIREBKUCG-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6O6S.2Na/c5-1(6)3(9)11-4(10)2(7)8;;/h3-4,9-10H,(H,5,6)(H,7,8);;/q;2*+1/p-2.
What are the key properties of disodium;2-[carboxylato(hydroxy)methyl]sulfanyl-2-hydroxyacetate?
disodium;2-[carboxylato(hydroxy)methyl]sulfanyl-2-hydroxyacetate has a molecular weight of 226.12 g/mol, XLogP of -10.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[carboxylato(hydroxy)methyl]sulfanyl-2-hydroxyacetate is sourced from PubChem (CID 22572372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).