2-hydroxy-2-methylsulfinylbutanedioic acid

C5H8O6S — CID 88801064

IUPAC2-hydroxy-2-methylsulfinylbutanedioic acid
SMILESCS(=O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C5H8O6S/c1-12(11)5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)
InChIKeyUNINWSBYVQJGDR-UHFFFAOYSA-N
MW196.18 g/mol
LogP-1.39
Rot. Bonds4

About 2-hydroxy-2-methylsulfinylbutanedioic acid

2-hydroxy-2-methylsulfinylbutanedioic acid (PubChem CID 88801064) has the molecular formula C5H8O6S and a molecular weight of 196.18 g/mol. Its IUPAC name is 2-hydroxy-2-methylsulfinylbutanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-methylsulfinylbutanedioic acid
PubChem CID88801064
Molecular FormulaC5H8O6S
Molecular Weight196.18 g/mol
Exact Mass196.00
IUPAC Name2-hydroxy-2-methylsulfinylbutanedioic acid
SMILESCS(=O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C5H8O6S/c1-12(11)5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)
InChIKeyUNINWSBYVQJGDR-UHFFFAOYSA-N
XLogP-1.39
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfinyl-2-hydroxybutanedioic acid
CID 70615566
2-hydroxypropane-1,2,3-tricarboxylic acid;nickel;trihydrate
CID 155387795
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
bromomethane;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158369615
(2R)-2-ethyl-2-hydroxybutanedioic acid
CID 5280519
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;λ2-plumbane
CID 173011758
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 163216326

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methylsulfinylbutanedioic acid?
The IUPAC name of 2-hydroxy-2-methylsulfinylbutanedioic acid (CID 88801064) is 2-hydroxy-2-methylsulfinylbutanedioic acid.
What is the SMILES notation for 2-hydroxy-2-methylsulfinylbutanedioic acid?
The canonical SMILES for 2-hydroxy-2-methylsulfinylbutanedioic acid is CS(=O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methylsulfinylbutanedioic acid?
The InChIKey is UNINWSBYVQJGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O6S/c1-12(11)5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9).
What are the key properties of 2-hydroxy-2-methylsulfinylbutanedioic acid?
2-hydroxy-2-methylsulfinylbutanedioic acid has a molecular weight of 196.18 g/mol, XLogP of -1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methylsulfinylbutanedioic acid is sourced from PubChem (CID 88801064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).