3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid

C6H10O5S — CID 174839836

IUPAC3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid
SMILESO=C(O)CC(O)C(=O)OCCS
InChIInChI=1S/C6H10O5S/c7-4(3-5(8)9)6(10)11-1-2-12/h4,7,12H,1-3H2,(H,8,9)
InChIKeyCPONJDZKJWJPLT-UHFFFAOYSA-N
MW194.21 g/mol
LogP-0.70
Rot. Bonds5

About 3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid

3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid (PubChem CID 174839836) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is 3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid
PubChem CID174839836
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid
SMILESO=C(O)CC(O)C(=O)OCCS
InChIInChI=1S/C6H10O5S/c7-4(3-5(8)9)6(10)11-1-2-12/h4,7,12H,1-3H2,(H,8,9)
InChIKeyCPONJDZKJWJPLT-UHFFFAOYSA-N
XLogP-0.70
TPSA83.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-sulfanylethyl 2-hydroxy-4-(2-sulfanylethoxy)-4-sulfanylidenebutanoate
CID 87403083
nonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid)
CID 173448762
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
4-(3-carboxy-2-hydroxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid;ethene
CID 87593463
4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid
CID 19891098
3-(2-sulfanylethoxycarbonyl)pentadecanoic acid
CID 139940801
4-acetyloxy-3-hydroxy-4-oxobutanoic acid
CID 22352104
carbonic acid;2-hydroxybutanedioic acid
CID 160732172
cobalt;2-hydroxybutanedioic acid
CID 87544145
2-hydroxybutanedioic acid;iron
CID 174146167
3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid
CID 175128503
2-aminoacetic acid;2-hydroxybutanedioic acid
CID 87750134

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid?
The IUPAC name of 3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid (CID 174839836) is 3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid?
The canonical SMILES for 3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid is O=C(O)CC(O)C(=O)OCCS.
What is the InChIKey of 3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid?
The InChIKey is CPONJDZKJWJPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c7-4(3-5(8)9)6(10)11-1-2-12/h4,7,12H,1-3H2,(H,8,9).
What are the key properties of 3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid?
3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid has a molecular weight of 194.21 g/mol, XLogP of -0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid is sourced from PubChem (CID 174839836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).