ethyl (2E,4E)-5-fluoro-3-methyl-5-phenylsulfanylpenta-2,4-dienoate

C14H15FO2S — CID 142169985

IUPACethyl (2E,4E)-5-fluoro-3-methyl-5-phenylsulfanylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C(\F)Sc1ccccc1
InChIInChI=1S/C14H15FO2S/c1-3-17-14(16)10-11(2)9-13(15)18-12-7-5-4-6-8-12/h4-10H,3H2,1-2H3/b11-10+,13-9+
InChIKeyKQWBGYWQGARQHN-XZKZINEMSA-N
MW266.34 g/mol
LogP4.10
Rot. Bonds5

About ethyl (2E,4E)-5-fluoro-3-methyl-5-phenylsulfanylpenta-2,4-dienoate

ethyl (2E,4E)-5-fluoro-3-methyl-5-phenylsulfanylpenta-2,4-dienoate (PubChem CID 142169985) has the molecular formula C14H15FO2S and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl (2E,4E)-5-fluoro-3-methyl-5-phenylsulfanylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-fluoro-3-methyl-5-phenylsulfanylpenta-2,4-dienoate
PubChem CID142169985
Molecular FormulaC14H15FO2S
Molecular Weight266.34 g/mol
Exact Mass266.08
IUPAC Nameethyl (2E,4E)-5-fluoro-3-methyl-5-phenylsulfanylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C(\F)Sc1ccccc1
InChIInChI=1S/C14H15FO2S/c1-3-17-14(16)10-11(2)9-13(15)18-12-7-5-4-6-8-12/h4-10H,3H2,1-2H3/b11-10+,13-9+
InChIKeyKQWBGYWQGARQHN-XZKZINEMSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate
CID 14373064
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
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
3-(Phenylthio)-2(5H)-furanone
CID 341958
Acrylic acid, 3-(phenylsulfinyl)-, ethyl ester
CID 6435232
5-Methyl-3-(phenylthio)-2(5H)-furanone
CID 369518
Methyl (2E)-3-[4-(methylsulfanyl)phenyl]prop-2-enoate
CID 12388112
Ethyl 2-(4-fluorophenylthio)acetate
CID 271497
1-tert-Butyl 5-methyl 4-((phenylthio)methylene)-2-pentenedioate
CID 5386766

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-fluoro-3-methyl-5-phenylsulfanylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-fluoro-3-methyl-5-phenylsulfanylpenta-2,4-dienoate (CID 142169985) is ethyl (2E,4E)-5-fluoro-3-methyl-5-phenylsulfanylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-fluoro-3-methyl-5-phenylsulfanylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-fluoro-3-methyl-5-phenylsulfanylpenta-2,4-dienoate is CCOC(=O)/C=C(C)/C=C(\F)Sc1ccccc1.
What is the InChIKey of ethyl (2E,4E)-5-fluoro-3-methyl-5-phenylsulfanylpenta-2,4-dienoate?
The InChIKey is KQWBGYWQGARQHN-XZKZINEMSA-N. The full InChI is InChI=1S/C14H15FO2S/c1-3-17-14(16)10-11(2)9-13(15)18-12-7-5-4-6-8-12/h4-10H,3H2,1-2H3/b11-10+,13-9+.
What are the key properties of ethyl (2E,4E)-5-fluoro-3-methyl-5-phenylsulfanylpenta-2,4-dienoate?
ethyl (2E,4E)-5-fluoro-3-methyl-5-phenylsulfanylpenta-2,4-dienoate has a molecular weight of 266.34 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-fluoro-3-methyl-5-phenylsulfanylpenta-2,4-dienoate is sourced from PubChem (CID 142169985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).