ethyl (2S)-2-methyl-3-oxo-2-prop-2-enylsulfanylbutanoate

C10H16O3S — CID 166445641

IUPACethyl (2S)-2-methyl-3-oxo-2-prop-2-enylsulfanylbutanoate
SMILESC=CCS[C@@](C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C10H16O3S/c1-5-7-14-10(4,8(3)11)9(12)13-6-2/h5H,1,6-7H2,2-4H3/t10-/m0/s1
InChIKeyAOMDZUUQVHWPGP-JTQLQIEISA-N
MW216.30 g/mol
LogP1.82
Rot. Bonds6

About ethyl (2S)-2-methyl-3-oxo-2-prop-2-enylsulfanylbutanoate

ethyl (2S)-2-methyl-3-oxo-2-prop-2-enylsulfanylbutanoate (PubChem CID 166445641) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is ethyl (2S)-2-methyl-3-oxo-2-prop-2-enylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-methyl-3-oxo-2-prop-2-enylsulfanylbutanoate
PubChem CID166445641
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Nameethyl (2S)-2-methyl-3-oxo-2-prop-2-enylsulfanylbutanoate
SMILESC=CCS[C@@](C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C10H16O3S/c1-5-7-14-10(4,8(3)11)9(12)13-6-2/h5H,1,6-7H2,2-4H3/t10-/m0/s1
InChIKeyAOMDZUUQVHWPGP-JTQLQIEISA-N
XLogP1.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-methyl-3-oxo-2-prop-2-enylsulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-methyl-3-oxo-2-prop-2-enylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-methyl-3-oxo-2-prop-2-enylsulfanylbutanoate (CID 166445641) is ethyl (2S)-2-methyl-3-oxo-2-prop-2-enylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-methyl-3-oxo-2-prop-2-enylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-methyl-3-oxo-2-prop-2-enylsulfanylbutanoate is C=CCS[C@@](C)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-methyl-3-oxo-2-prop-2-enylsulfanylbutanoate?
The InChIKey is AOMDZUUQVHWPGP-JTQLQIEISA-N. The full InChI is InChI=1S/C10H16O3S/c1-5-7-14-10(4,8(3)11)9(12)13-6-2/h5H,1,6-7H2,2-4H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-methyl-3-oxo-2-prop-2-enylsulfanylbutanoate?
ethyl (2S)-2-methyl-3-oxo-2-prop-2-enylsulfanylbutanoate has a molecular weight of 216.30 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-methyl-3-oxo-2-prop-2-enylsulfanylbutanoate is sourced from PubChem (CID 166445641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).