S-methyl 2-acetyl-3-methylbutanethioate

C8H14O2S — CID 130028880

IUPACS-methyl 2-acetyl-3-methylbutanethioate
SMILESCSC(=O)C(C(C)=O)C(C)C
InChIInChI=1S/C8H14O2S/c1-5(2)7(6(3)9)8(10)11-4/h5,7H,1-4H3
InChIKeyRLIHIPYXARSGNN-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.74
Rot. Bonds3

About S-methyl 2-acetyl-3-methylbutanethioate

S-methyl 2-acetyl-3-methylbutanethioate (PubChem CID 130028880) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is S-methyl 2-acetyl-3-methylbutanethioate.

Molecular Properties

Compound NameS-methyl 2-acetyl-3-methylbutanethioate
PubChem CID130028880
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC NameS-methyl 2-acetyl-3-methylbutanethioate
SMILESCSC(=O)C(C(C)=O)C(C)C
InChIInChI=1S/C8H14O2S/c1-5(2)7(6(3)9)8(10)11-4/h5,7H,1-4H3
InChIKeyRLIHIPYXARSGNN-UHFFFAOYSA-N
XLogP1.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylbutanethioate?
The IUPAC name of S-methyl 2-acetyl-3-methylbutanethioate (CID 130028880) is S-methyl 2-acetyl-3-methylbutanethioate.
What is the SMILES notation for S-methyl 2-acetyl-3-methylbutanethioate?
The canonical SMILES for S-methyl 2-acetyl-3-methylbutanethioate is CSC(=O)C(C(C)=O)C(C)C.
What is the InChIKey of S-methyl 2-acetyl-3-methylbutanethioate?
The InChIKey is RLIHIPYXARSGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-5(2)7(6(3)9)8(10)11-4/h5,7H,1-4H3.
What are the key properties of S-methyl 2-acetyl-3-methylbutanethioate?
S-methyl 2-acetyl-3-methylbutanethioate has a molecular weight of 174.26 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-acetyl-3-methylbutanethioate is sourced from PubChem (CID 130028880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).