ethyl 2-methyl-4-phenylsulfanylbuta-2,3-dienoate

C13H14O2S — CID 10998942

IUPACethyl 2-methyl-4-phenylsulfanylbuta-2,3-dienoate
SMILESCCOC(=O)C(C)=C=CSc1ccccc1
InChIInChI=1S/C13H14O2S/c1-3-15-13(14)11(2)9-10-16-12-7-5-4-6-8-12/h4-8,10H,3H2,1-2H3
InChIKeyAHHYFRMUEMBEBG-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.40
Rot. Bonds4

About ethyl 2-methyl-4-phenylsulfanylbuta-2,3-dienoate

ethyl 2-methyl-4-phenylsulfanylbuta-2,3-dienoate (PubChem CID 10998942) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is ethyl 2-methyl-4-phenylsulfanylbuta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-phenylsulfanylbuta-2,3-dienoate
PubChem CID10998942
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Nameethyl 2-methyl-4-phenylsulfanylbuta-2,3-dienoate
SMILESCCOC(=O)C(C)=C=CSc1ccccc1
InChIInChI=1S/C13H14O2S/c1-3-15-13(14)11(2)9-10-16-12-7-5-4-6-8-12/h4-8,10H,3H2,1-2H3
InChIKeyAHHYFRMUEMBEBG-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-phenylsulfanylbuta-2,3-dienoate?
The IUPAC name of ethyl 2-methyl-4-phenylsulfanylbuta-2,3-dienoate (CID 10998942) is ethyl 2-methyl-4-phenylsulfanylbuta-2,3-dienoate.
What is the SMILES notation for ethyl 2-methyl-4-phenylsulfanylbuta-2,3-dienoate?
The canonical SMILES for ethyl 2-methyl-4-phenylsulfanylbuta-2,3-dienoate is CCOC(=O)C(C)=C=CSc1ccccc1.
What is the InChIKey of ethyl 2-methyl-4-phenylsulfanylbuta-2,3-dienoate?
The InChIKey is AHHYFRMUEMBEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-3-15-13(14)11(2)9-10-16-12-7-5-4-6-8-12/h4-8,10H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-phenylsulfanylbuta-2,3-dienoate?
ethyl 2-methyl-4-phenylsulfanylbuta-2,3-dienoate has a molecular weight of 234.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-phenylsulfanylbuta-2,3-dienoate is sourced from PubChem (CID 10998942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).