[(E)-5-phenylsulfanyloct-4-en-4-yl] acetate

C16H22O2S — CID 14435300

IUPAC[(E)-5-phenylsulfanyloct-4-en-4-yl] acetate
SMILESCCC/C(OC(C)=O)=C(/CCC)Sc1ccccc1
InChIInChI=1S/C16H22O2S/c1-4-9-15(18-13(3)17)16(10-5-2)19-14-11-7-6-8-12-14/h6-8,11-12H,4-5,9-10H2,1-3H3/b16-15+
InChIKeyFGUGBTNNOCAJOW-FOCLMDBBSA-N
MW278.42 g/mol
LogP5.15
Rot. Bonds7

About [(E)-5-phenylsulfanyloct-4-en-4-yl] acetate

[(E)-5-phenylsulfanyloct-4-en-4-yl] acetate (PubChem CID 14435300) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is [(E)-5-phenylsulfanyloct-4-en-4-yl] acetate.

Molecular Properties

Compound Name[(E)-5-phenylsulfanyloct-4-en-4-yl] acetate
PubChem CID14435300
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name[(E)-5-phenylsulfanyloct-4-en-4-yl] acetate
SMILESCCC/C(OC(C)=O)=C(/CCC)Sc1ccccc1
InChIInChI=1S/C16H22O2S/c1-4-9-15(18-13(3)17)16(10-5-2)19-14-11-7-6-8-12-14/h6-8,11-12H,4-5,9-10H2,1-3H3/b16-15+
InChIKeyFGUGBTNNOCAJOW-FOCLMDBBSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.42
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

17277-58-6
CID 123375
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl Fluoro(phenylthio)acetate
CID 11148583
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
Carbonothioic acid, O-(1,1-dimethylethyl) S-phenyl ester
CID 546271
Methyl-4-(phenylthio)butanoate
CID 12718409
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
(Phenylthio)acetic acid, propyl ester
CID 177292
Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester
CID 546353
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005

Frequently Asked Questions

What is the IUPAC name of [(E)-5-phenylsulfanyloct-4-en-4-yl] acetate?
The IUPAC name of [(E)-5-phenylsulfanyloct-4-en-4-yl] acetate (CID 14435300) is [(E)-5-phenylsulfanyloct-4-en-4-yl] acetate.
What is the SMILES notation for [(E)-5-phenylsulfanyloct-4-en-4-yl] acetate?
The canonical SMILES for [(E)-5-phenylsulfanyloct-4-en-4-yl] acetate is CCC/C(OC(C)=O)=C(/CCC)Sc1ccccc1.
What is the InChIKey of [(E)-5-phenylsulfanyloct-4-en-4-yl] acetate?
The InChIKey is FGUGBTNNOCAJOW-FOCLMDBBSA-N. The full InChI is InChI=1S/C16H22O2S/c1-4-9-15(18-13(3)17)16(10-5-2)19-14-11-7-6-8-12-14/h6-8,11-12H,4-5,9-10H2,1-3H3/b16-15+.
What are the key properties of [(E)-5-phenylsulfanyloct-4-en-4-yl] acetate?
[(E)-5-phenylsulfanyloct-4-en-4-yl] acetate has a molecular weight of 278.42 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-phenylsulfanyloct-4-en-4-yl] acetate is sourced from PubChem (CID 14435300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).