(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioic acid

C5H8O5S — CID 46225862

IUPAC(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioic acid
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)/t2-,3+/m1/s1
InChIKeyPCJAJGVDQOJOMA-GBXIJSLDSA-N
MW180.18 g/mol
LogP-0.75
Rot. Bonds4

About (2S,3S)-2-hydroxy-3-methylsulfanylbutanedioic acid

(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioic acid (PubChem CID 46225862) has the molecular formula C5H8O5S and a molecular weight of 180.18 g/mol. Its IUPAC name is (2S,3S)-2-hydroxy-3-methylsulfanylbutanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioic acid
PubChem CID46225862
Molecular FormulaC5H8O5S
Molecular Weight180.18 g/mol
Exact Mass180.01
IUPAC Name(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioic acid
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)/t2-,3+/m1/s1
InChIKeyPCJAJGVDQOJOMA-GBXIJSLDSA-N
XLogP-0.75
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

CID 11427
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CID 22598571
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CID 38988827
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CID 25203497
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CID 91895999
CID 91895999
CID 24860311
CID 24860311
CID 46225861
CID 46225861
CID 9898876
CID 9898876
CID 25203496
CID 25203496
CID 21262170
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CID 146672897
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CID 9942187
CID 9942187

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-hydroxy-3-methylsulfanylbutanedioic acid?
The IUPAC name of (2S,3S)-2-hydroxy-3-methylsulfanylbutanedioic acid (CID 46225862) is (2S,3S)-2-hydroxy-3-methylsulfanylbutanedioic acid.
What is the SMILES notation for (2S,3S)-2-hydroxy-3-methylsulfanylbutanedioic acid?
The canonical SMILES for (2S,3S)-2-hydroxy-3-methylsulfanylbutanedioic acid is CS[C@H](C(=O)O)[C@@H](O)C(=O)O.
What is the InChIKey of (2S,3S)-2-hydroxy-3-methylsulfanylbutanedioic acid?
The InChIKey is PCJAJGVDQOJOMA-GBXIJSLDSA-N. 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)/t2-,3+/m1/s1.
What are the key properties of (2S,3S)-2-hydroxy-3-methylsulfanylbutanedioic acid?
(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioic acid has a molecular weight of 180.18 g/mol, XLogP of -0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-hydroxy-3-methylsulfanylbutanedioic acid is sourced from PubChem (CID 46225862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).