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

C5H6O5S-2 — CID 172675806

IUPAC(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate
SMILESCS[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]
InChIInChI=1S/C5H8O5S/c1-11-3(5(9)10)2(6)4(7)8/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3+/m1/s1
InChIKeyPCJAJGVDQOJOMA-GBXIJSLDSA-L
MW178.16 g/mol
LogP-3.42
Rot. Bonds4

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

(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate (PubChem CID 172675806) has the molecular formula C5H6O5S-2 and a molecular weight of 178.16 g/mol. Its IUPAC name is (2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate.

Molecular Properties

Compound Name(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate
PubChem CID172675806
Molecular FormulaC5H6O5S-2
Molecular Weight178.16 g/mol
Exact Mass177.99
IUPAC Name(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate
SMILESCS[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]
InChIInChI=1S/C5H8O5S/c1-11-3(5(9)10)2(6)4(7)8/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3+/m1/s1
InChIKeyPCJAJGVDQOJOMA-GBXIJSLDSA-L
XLogP-3.42
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 5-3.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dihydroxybutanedioate
CID 19608871
potassium 2-methylsulfanylpropanoate
CID 88802261
dipotassium;(2R,3S)-2,3-dihydroxybutanedioate
CID 6452017
dibismuth;tris((2R,3R)-2,3-dihydroxybutanedioate)
CID 3080629
2,3-dihydroxybutanedioate;manganese(2+)
CID 22027285
tris(2-methylsulfanylpropanoate);methyltin(3+)
CID 162043920
potassium;antimony(3+);bis((2R,3R)-2,3-dihydroxybutanedioate)
CID 90471392
azanium;2,3-dihydroxybutanedioate;iron(3+)
CID 22027283
potassium;2,3-dihydroxybutanedioate;zirconium(2+)
CID 19373860
(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 11988282
dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate
CID 159194146
sodium;2,3-dihydroxybutanedioate;nickel(2+)
CID 159221608

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate?
The IUPAC name of (2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate (CID 172675806) is (2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate.
What is the SMILES notation for (2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate?
The canonical SMILES for (2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate is CS[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-].
What is the InChIKey of (2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate?
The InChIKey is PCJAJGVDQOJOMA-GBXIJSLDSA-L. The full InChI is InChI=1S/C5H8O5S/c1-11-3(5(9)10)2(6)4(7)8/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3+/m1/s1.
What are the key properties of (2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate?
(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate has a molecular weight of 178.16 g/mol, XLogP of -3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-hydroxy-3-methylsulfanylbutanedioate is sourced from PubChem (CID 172675806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).