2-hydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid

C9H16O8S — CID 175178171

IUPAC2-hydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid
SMILESCSCCC(O)C(=O)O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C5H10O3S.C4H6O5/c1-9-3-2-4(6)5(7)8;5-2(4(8)9)1-3(6)7/h4,6H,2-3H2,1H3,(H,7,8);2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyFTNLJLGBXMALRZ-UHFFFAOYSA-N
MW284.29 g/mol
LogP-0.91
Rot. Bonds7

About 2-hydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid

2-hydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid (PubChem CID 175178171) has the molecular formula C9H16O8S and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-hydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-hydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid
PubChem CID175178171
Molecular FormulaC9H16O8S
Molecular Weight284.29 g/mol
Exact Mass284.06
IUPAC Name2-hydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid
SMILESCSCCC(O)C(=O)O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C5H10O3S.C4H6O5/c1-9-3-2-4(6)5(7)8;5-2(4(8)9)1-3(6)7/h4,6H,2-3H2,1H3,(H,7,8);2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyFTNLJLGBXMALRZ-UHFFFAOYSA-N
XLogP-0.91
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-0.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-hydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid (CID 175178171) is 2-hydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-hydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-hydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid is CSCCC(O)C(=O)O.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 2-hydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid?
The InChIKey is FTNLJLGBXMALRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S.C4H6O5/c1-9-3-2-4(6)5(7)8;5-2(4(8)9)1-3(6)7/h4,6H,2-3H2,1H3,(H,7,8);2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of 2-hydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid?
2-hydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid has a molecular weight of 284.29 g/mol, XLogP of -0.91, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 175178171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).