ethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate

C16H20O2S — CID 11208149

IUPACethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1(Sc2ccccc2)CCCC1
InChIInChI=1S/C16H20O2S/c1-2-18-15(17)10-13-16(11-6-7-12-16)19-14-8-4-3-5-9-14/h3-5,8-10,13H,2,6-7,11-12H2,1H3/b13-10+
InChIKeyULLLHOBZIZXQRA-JLHYYAGUSA-N
MW276.40 g/mol
LogP4.21
Rot. Bonds5

About ethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate

ethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate (PubChem CID 11208149) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is ethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate
PubChem CID11208149
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Nameethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1(Sc2ccccc2)CCCC1
InChIInChI=1S/C16H20O2S/c1-2-18-15(17)10-13-16(11-6-7-12-16)19-14-8-4-3-5-9-14/h3-5,8-10,13H,2,6-7,11-12H2,1H3/b13-10+
InChIKeyULLLHOBZIZXQRA-JLHYYAGUSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.21
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

ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
CID 86645813
ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate
CID 54379708
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate
CID 11461564
ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate
CID 162351471
ethyl 4-triphenylsilylbut-2-enoate
CID 71362828
ethyl (Z)-3-diphenylphosphanylprop-2-enoate
CID 10826890
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
ethyl (E)-4-cyclohexylidene-4-phenylbut-2-enoate
CID 102511638
ethyl (E)-3-(2,2-diphenylcyclopropyl)prop-2-enoate
CID 14347536
ethyl (2Z,4E)-5-phenyl-3-phenylsulfanylpenta-2,4-dienoate
CID 132501403
ethyl (Z)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347535

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate (CID 11208149) is ethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate is CCOC(=O)/C=C/C1(Sc2ccccc2)CCCC1.
What is the InChIKey of ethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate?
The InChIKey is ULLLHOBZIZXQRA-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H20O2S/c1-2-18-15(17)10-13-16(11-6-7-12-16)19-14-8-4-3-5-9-14/h3-5,8-10,13H,2,6-7,11-12H2,1H3/b13-10+.
What are the key properties of ethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate?
ethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate has a molecular weight of 276.40 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate is sourced from PubChem (CID 11208149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).