ethyl (2R,3E)-2-acetylsulfanyl-2,4-dimethylhexa-3,5-dienoate

C12H18O3S — CID 59131228

IUPACethyl (2R,3E)-2-acetylsulfanyl-2,4-dimethylhexa-3,5-dienoate
SMILESC=C/C(C)=C/[C@@](C)(SC(C)=O)C(=O)OCC
InChIInChI=1S/C12H18O3S/c1-6-9(3)8-12(5,16-10(4)13)11(14)15-7-2/h6,8H,1,7H2,2-5H3/b9-8+/t12-/m1/s1
InChIKeyWZOLDAVINXCKSX-IDVQTMNDSA-N
MW242.34 g/mol
LogP2.72
Rot. Bonds5

About ethyl (2R,3E)-2-acetylsulfanyl-2,4-dimethylhexa-3,5-dienoate

ethyl (2R,3E)-2-acetylsulfanyl-2,4-dimethylhexa-3,5-dienoate (PubChem CID 59131228) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is ethyl (2R,3E)-2-acetylsulfanyl-2,4-dimethylhexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl (2R,3E)-2-acetylsulfanyl-2,4-dimethylhexa-3,5-dienoate
PubChem CID59131228
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Nameethyl (2R,3E)-2-acetylsulfanyl-2,4-dimethylhexa-3,5-dienoate
SMILESC=C/C(C)=C/[C@@](C)(SC(C)=O)C(=O)OCC
InChIInChI=1S/C12H18O3S/c1-6-9(3)8-12(5,16-10(4)13)11(14)15-7-2/h6,8H,1,7H2,2-5H3/b9-8+/t12-/m1/s1
InChIKeyWZOLDAVINXCKSX-IDVQTMNDSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze ethyl (2R,3E)-2-acetylsulfanyl-2,4-dimethylhexa-3,5-dienoate 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 (2R,3E)-2-acetylsulfanyl-2,4-dimethylhexa-3,5-dienoate?
The IUPAC name of ethyl (2R,3E)-2-acetylsulfanyl-2,4-dimethylhexa-3,5-dienoate (CID 59131228) is ethyl (2R,3E)-2-acetylsulfanyl-2,4-dimethylhexa-3,5-dienoate.
What is the SMILES notation for ethyl (2R,3E)-2-acetylsulfanyl-2,4-dimethylhexa-3,5-dienoate?
The canonical SMILES for ethyl (2R,3E)-2-acetylsulfanyl-2,4-dimethylhexa-3,5-dienoate is C=C/C(C)=C/[C@@](C)(SC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2R,3E)-2-acetylsulfanyl-2,4-dimethylhexa-3,5-dienoate?
The InChIKey is WZOLDAVINXCKSX-IDVQTMNDSA-N. The full InChI is InChI=1S/C12H18O3S/c1-6-9(3)8-12(5,16-10(4)13)11(14)15-7-2/h6,8H,1,7H2,2-5H3/b9-8+/t12-/m1/s1.
What are the key properties of ethyl (2R,3E)-2-acetylsulfanyl-2,4-dimethylhexa-3,5-dienoate?
ethyl (2R,3E)-2-acetylsulfanyl-2,4-dimethylhexa-3,5-dienoate has a molecular weight of 242.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3E)-2-acetylsulfanyl-2,4-dimethylhexa-3,5-dienoate is sourced from PubChem (CID 59131228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).