S-methyl 2-acetyl-3-oxobutanethioate

C7H10O3S — CID 11636896

IUPACS-methyl 2-acetyl-3-oxobutanethioate
SMILESCSC(=O)C(C(C)=O)C(C)=O
InChIInChI=1S/C7H10O3S/c1-4(8)6(5(2)9)7(10)11-3/h6H,1-3H3
InChIKeyZOGWJZUUARUPMV-UHFFFAOYSA-N
MW174.22 g/mol
LogP0.67
Rot. Bonds3

About S-methyl 2-acetyl-3-oxobutanethioate

S-methyl 2-acetyl-3-oxobutanethioate (PubChem CID 11636896) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is S-methyl 2-acetyl-3-oxobutanethioate.

Molecular Properties

Compound NameS-methyl 2-acetyl-3-oxobutanethioate
PubChem CID11636896
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC NameS-methyl 2-acetyl-3-oxobutanethioate
SMILESCSC(=O)C(C(C)=O)C(C)=O
InChIInChI=1S/C7H10O3S/c1-4(8)6(5(2)9)7(10)11-3/h6H,1-3H3
InChIKeyZOGWJZUUARUPMV-UHFFFAOYSA-N
XLogP0.67
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 2-acetyl-3-oxobutanethioate?
The IUPAC name of S-methyl 2-acetyl-3-oxobutanethioate (CID 11636896) is S-methyl 2-acetyl-3-oxobutanethioate.
What is the SMILES notation for S-methyl 2-acetyl-3-oxobutanethioate?
The canonical SMILES for S-methyl 2-acetyl-3-oxobutanethioate is CSC(=O)C(C(C)=O)C(C)=O.
What is the InChIKey of S-methyl 2-acetyl-3-oxobutanethioate?
The InChIKey is ZOGWJZUUARUPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S/c1-4(8)6(5(2)9)7(10)11-3/h6H,1-3H3.
What are the key properties of S-methyl 2-acetyl-3-oxobutanethioate?
S-methyl 2-acetyl-3-oxobutanethioate has a molecular weight of 174.22 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-acetyl-3-oxobutanethioate is sourced from PubChem (CID 11636896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).