(2S)-2-hydroxy-3-oxobutanethioic S-acid

C4H6O3S — CID 23617422

IUPAC(2S)-2-hydroxy-3-oxobutanethioic S-acid
SMILESCC(=O)[C@H](O)C(=O)S
InChIInChI=1S/C4H6O3S/c1-2(5)3(6)4(7)8/h3,6H,1H3,(H,7,8)/t3-/m0/s1
InChIKeyIQVMDERETGQYGY-VKHMYHEASA-N
MW134.16 g/mol
LogP-0.61
Rot. Bonds2

About (2S)-2-hydroxy-3-oxobutanethioic S-acid

(2S)-2-hydroxy-3-oxobutanethioic S-acid (PubChem CID 23617422) has the molecular formula C4H6O3S and a molecular weight of 134.16 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-oxobutanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-oxobutanethioic S-acid
PubChem CID23617422
Molecular FormulaC4H6O3S
Molecular Weight134.16 g/mol
Exact Mass134.00
IUPAC Name(2S)-2-hydroxy-3-oxobutanethioic S-acid
SMILESCC(=O)[C@H](O)C(=O)S
InChIInChI=1S/C4H6O3S/c1-2(5)3(6)4(7)8/h3,6H,1H3,(H,7,8)/t3-/m0/s1
InChIKeyIQVMDERETGQYGY-VKHMYHEASA-N
XLogP-0.61
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.16
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-oxobutanethioic S-acid?
The IUPAC name of (2S)-2-hydroxy-3-oxobutanethioic S-acid (CID 23617422) is (2S)-2-hydroxy-3-oxobutanethioic S-acid.
What is the SMILES notation for (2S)-2-hydroxy-3-oxobutanethioic S-acid?
The canonical SMILES for (2S)-2-hydroxy-3-oxobutanethioic S-acid is CC(=O)[C@H](O)C(=O)S.
What is the InChIKey of (2S)-2-hydroxy-3-oxobutanethioic S-acid?
The InChIKey is IQVMDERETGQYGY-VKHMYHEASA-N. The full InChI is InChI=1S/C4H6O3S/c1-2(5)3(6)4(7)8/h3,6H,1H3,(H,7,8)/t3-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-oxobutanethioic S-acid?
(2S)-2-hydroxy-3-oxobutanethioic S-acid has a molecular weight of 134.16 g/mol, XLogP of -0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-oxobutanethioic S-acid is sourced from PubChem (CID 23617422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).