3-methyl-2-oxobutanethioic S-acid

C5H8O2S — CID 87162555

IUPAC3-methyl-2-oxobutanethioic S-acid
SMILESCC(C)C(=O)C(=O)S
InChIInChI=1S/C5H8O2S/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
InChIKeyQGJYGPOXRGRURS-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.67
Rot. Bonds2

About 3-methyl-2-oxobutanethioic S-acid

3-methyl-2-oxobutanethioic S-acid (PubChem CID 87162555) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 3-methyl-2-oxobutanethioic S-acid.

Molecular Properties

Compound Name3-methyl-2-oxobutanethioic S-acid
PubChem CID87162555
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name3-methyl-2-oxobutanethioic S-acid
SMILESCC(C)C(=O)C(=O)S
InChIInChI=1S/C5H8O2S/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
InChIKeyQGJYGPOXRGRURS-UHFFFAOYSA-N
XLogP0.67
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 3-methyl-2-oxobutanethioic S-acid?
The IUPAC name of 3-methyl-2-oxobutanethioic S-acid (CID 87162555) is 3-methyl-2-oxobutanethioic S-acid.
What is the SMILES notation for 3-methyl-2-oxobutanethioic S-acid?
The canonical SMILES for 3-methyl-2-oxobutanethioic S-acid is CC(C)C(=O)C(=O)S.
What is the InChIKey of 3-methyl-2-oxobutanethioic S-acid?
The InChIKey is QGJYGPOXRGRURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8).
What are the key properties of 3-methyl-2-oxobutanethioic S-acid?
3-methyl-2-oxobutanethioic S-acid has a molecular weight of 132.18 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxobutanethioic S-acid is sourced from PubChem (CID 87162555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).