disodium;(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate

C5H6Na2O5S — CID 46225861

IUPACdisodium;(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate
SMILESCS[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C5H8O5S.2Na/c1-11-3(5(9)10)2(6)4(7)8;;/h2-3,6H,1H3,(H,7,8)(H,9,10);;/q;2*+1/p-2/t2-,3+;;/m1../s1
InChIKeyMXEMIIHIRYSLDE-OTUWWBTESA-L
MW224.14 g/mol
LogP-9.41
Rot. Bonds4

About disodium;(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate

disodium;(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate (PubChem CID 46225861) has the molecular formula C5H6Na2O5S and a molecular weight of 224.14 g/mol. Its IUPAC name is disodium;(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate.

Molecular Properties

Compound Namedisodium;(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate
PubChem CID46225861
Molecular FormulaC5H6Na2O5S
Molecular Weight224.14 g/mol
Exact Mass223.97
IUPAC Namedisodium;(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate
SMILESCS[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C5H8O5S.2Na/c1-11-3(5(9)10)2(6)4(7)8;;/h2-3,6H,1H3,(H,7,8)(H,9,10);;/q;2*+1/p-2/t2-,3+;;/m1../s1
InChIKeyMXEMIIHIRYSLDE-OTUWWBTESA-L
XLogP-9.41
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 5-9.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of disodium;(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate?
The IUPAC name of disodium;(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate (CID 46225861) is disodium;(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate.
What is the SMILES notation for disodium;(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate?
The canonical SMILES for disodium;(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate is CS[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate?
The InChIKey is MXEMIIHIRYSLDE-OTUWWBTESA-L. The full InChI is InChI=1S/C5H8O5S.2Na/c1-11-3(5(9)10)2(6)4(7)8;;/h2-3,6H,1H3,(H,7,8)(H,9,10);;/q;2*+1/p-2/t2-,3+;;/m1../s1.
What are the key properties of disodium;(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate?
disodium;(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate has a molecular weight of 224.14 g/mol, XLogP of -9.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate is sourced from PubChem (CID 46225861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).