2,3-dihydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid

C9H16O9S — CID 175167877

IUPAC2,3-dihydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid
SMILESCSCCC(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C5H10O3S.C4H6O6/c1-9-3-2-4(6)5(7)8;5-1(3(7)8)2(6)4(9)10/h4,6H,2-3H2,1H3,(H,7,8);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyIGRSGEDJGZNVPK-UHFFFAOYSA-N
MW300.29 g/mol
LogP-1.94
Rot. Bonds7

About 2,3-dihydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid

2,3-dihydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid (PubChem CID 175167877) has the molecular formula C9H16O9S and a molecular weight of 300.29 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid
PubChem CID175167877
Molecular FormulaC9H16O9S
Molecular Weight300.29 g/mol
Exact Mass300.05
IUPAC Name2,3-dihydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid
SMILESCSCCC(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C5H10O3S.C4H6O6/c1-9-3-2-4(6)5(7)8;5-1(3(7)8)2(6)4(9)10/h4,6H,2-3H2,1H3,(H,7,8);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyIGRSGEDJGZNVPK-UHFFFAOYSA-N
XLogP-1.94
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.29
LogP ≤ 5-1.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid?
The IUPAC name of 2,3-dihydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid (CID 175167877) is 2,3-dihydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid is CSCCC(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid?
The InChIKey is IGRSGEDJGZNVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S.C4H6O6/c1-9-3-2-4(6)5(7)8;5-1(3(7)8)2(6)4(9)10/h4,6H,2-3H2,1H3,(H,7,8);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid?
2,3-dihydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid has a molecular weight of 300.29 g/mol, XLogP of -1.94, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 175167877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).