[(E)-undec-2-enyl] 2-phenylsulfanylacetate

C19H28O2S — CID 5353172

IUPAC[(E)-undec-2-enyl] 2-phenylsulfanylacetate
SMILESCCCCCCCC/C=C/COC(=O)CSc1ccccc1
InChIInChI=1S/C19H28O2S/c1-2-3-4-5-6-7-8-9-13-16-21-19(20)17-22-18-14-11-10-12-15-18/h9-15H,2-8,16-17H2,1H3/b13-9+
InChIKeyVGHZOGOKLCZGIS-UKTHLTGXSA-N
MW320.50 g/mol
LogP5.63
Rot. Bonds12

About [(E)-undec-2-enyl] 2-phenylsulfanylacetate

[(E)-undec-2-enyl] 2-phenylsulfanylacetate (PubChem CID 5353172) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is [(E)-undec-2-enyl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[(E)-undec-2-enyl] 2-phenylsulfanylacetate
PubChem CID5353172
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name[(E)-undec-2-enyl] 2-phenylsulfanylacetate
SMILESCCCCCCCC/C=C/COC(=O)CSc1ccccc1
InChIInChI=1S/C19H28O2S/c1-2-3-4-5-6-7-8-9-13-16-21-19(20)17-22-18-14-11-10-12-15-18/h9-15H,2-8,16-17H2,1H3/b13-9+
InChIKeyVGHZOGOKLCZGIS-UKTHLTGXSA-N
XLogP5.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
3-(Phenylthio)-2(5H)-furanone
CID 341958
(Phenylthio)acetic acid, propyl ester
CID 177292
Acrylic acid, 3-(phenylsulfinyl)-, ethyl ester
CID 6435232
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391

Frequently Asked Questions

What is the IUPAC name of [(E)-undec-2-enyl] 2-phenylsulfanylacetate?
The IUPAC name of [(E)-undec-2-enyl] 2-phenylsulfanylacetate (CID 5353172) is [(E)-undec-2-enyl] 2-phenylsulfanylacetate.
What is the SMILES notation for [(E)-undec-2-enyl] 2-phenylsulfanylacetate?
The canonical SMILES for [(E)-undec-2-enyl] 2-phenylsulfanylacetate is CCCCCCCC/C=C/COC(=O)CSc1ccccc1.
What is the InChIKey of [(E)-undec-2-enyl] 2-phenylsulfanylacetate?
The InChIKey is VGHZOGOKLCZGIS-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H28O2S/c1-2-3-4-5-6-7-8-9-13-16-21-19(20)17-22-18-14-11-10-12-15-18/h9-15H,2-8,16-17H2,1H3/b13-9+.
What are the key properties of [(E)-undec-2-enyl] 2-phenylsulfanylacetate?
[(E)-undec-2-enyl] 2-phenylsulfanylacetate has a molecular weight of 320.50 g/mol, XLogP of 5.63, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-undec-2-enyl] 2-phenylsulfanylacetate is sourced from PubChem (CID 5353172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).