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

C14H16O2S — CID 15446641

IUPACethyl 2-methyl-4-phenylsulfanylpenta-2,3-dienoate
SMILESCCOC(=O)C(C)=C=C(C)Sc1ccccc1
InChIInChI=1S/C14H16O2S/c1-4-16-14(15)11(2)10-12(3)17-13-8-6-5-7-9-13/h5-9H,4H2,1-3H3
InChIKeyFMDBGXUIKIDMDK-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.79
Rot. Bonds4

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

ethyl 2-methyl-4-phenylsulfanylpenta-2,3-dienoate (PubChem CID 15446641) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is ethyl 2-methyl-4-phenylsulfanylpenta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-phenylsulfanylpenta-2,3-dienoate
PubChem CID15446641
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Nameethyl 2-methyl-4-phenylsulfanylpenta-2,3-dienoate
SMILESCCOC(=O)C(C)=C=C(C)Sc1ccccc1
InChIInChI=1S/C14H16O2S/c1-4-16-14(15)11(2)10-12(3)17-13-8-6-5-7-9-13/h5-9H,4H2,1-3H3
InChIKeyFMDBGXUIKIDMDK-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.79
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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Related Compounds

17277-58-6
CID 123375
ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate
CID 14373064
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl Fluoro(phenylthio)acetate
CID 11148583
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
5-tert-Butyl-3-(phenylthio)-2(5H)-furanone
CID 369519
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
Methyl 3-(phenylthio)isobutyrate
CID 94772
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-phenylsulfanylpenta-2,3-dienoate?
The IUPAC name of ethyl 2-methyl-4-phenylsulfanylpenta-2,3-dienoate (CID 15446641) is ethyl 2-methyl-4-phenylsulfanylpenta-2,3-dienoate.
What is the SMILES notation for ethyl 2-methyl-4-phenylsulfanylpenta-2,3-dienoate?
The canonical SMILES for ethyl 2-methyl-4-phenylsulfanylpenta-2,3-dienoate is CCOC(=O)C(C)=C=C(C)Sc1ccccc1.
What is the InChIKey of ethyl 2-methyl-4-phenylsulfanylpenta-2,3-dienoate?
The InChIKey is FMDBGXUIKIDMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-4-16-14(15)11(2)10-12(3)17-13-8-6-5-7-9-13/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-4-phenylsulfanylpenta-2,3-dienoate?
ethyl 2-methyl-4-phenylsulfanylpenta-2,3-dienoate has a molecular weight of 248.35 g/mol, XLogP of 3.79, 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-phenylsulfanylpenta-2,3-dienoate is sourced from PubChem (CID 15446641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).