ethyl 4-phenylsulfanylocta-2,3-dienoate

C16H20O2S — CID 15446643

IUPACethyl 4-phenylsulfanylocta-2,3-dienoate
SMILESCCCCC(=C=CC(=O)OCC)Sc1ccccc1
InChIInChI=1S/C16H20O2S/c1-3-5-9-15(12-13-16(17)18-4-2)19-14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9H2,1-2H3
InChIKeyDGJQLJKUCHZOBJ-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.57
Rot. Bonds7

About ethyl 4-phenylsulfanylocta-2,3-dienoate

ethyl 4-phenylsulfanylocta-2,3-dienoate (PubChem CID 15446643) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is ethyl 4-phenylsulfanylocta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 4-phenylsulfanylocta-2,3-dienoate
PubChem CID15446643
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Nameethyl 4-phenylsulfanylocta-2,3-dienoate
SMILESCCCCC(=C=CC(=O)OCC)Sc1ccccc1
InChIInChI=1S/C16H20O2S/c1-3-5-9-15(12-13-16(17)18-4-2)19-14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9H2,1-2H3
InChIKeyDGJQLJKUCHZOBJ-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.57
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
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
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
diethyl (2Z,4E)-2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate
CID 54733807

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenylsulfanylocta-2,3-dienoate?
The IUPAC name of ethyl 4-phenylsulfanylocta-2,3-dienoate (CID 15446643) is ethyl 4-phenylsulfanylocta-2,3-dienoate.
What is the SMILES notation for ethyl 4-phenylsulfanylocta-2,3-dienoate?
The canonical SMILES for ethyl 4-phenylsulfanylocta-2,3-dienoate is CCCCC(=C=CC(=O)OCC)Sc1ccccc1.
What is the InChIKey of ethyl 4-phenylsulfanylocta-2,3-dienoate?
The InChIKey is DGJQLJKUCHZOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c1-3-5-9-15(12-13-16(17)18-4-2)19-14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9H2,1-2H3.
What are the key properties of ethyl 4-phenylsulfanylocta-2,3-dienoate?
ethyl 4-phenylsulfanylocta-2,3-dienoate has a molecular weight of 276.40 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenylsulfanylocta-2,3-dienoate is sourced from PubChem (CID 15446643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).