ethyl (E)-3-cyclopentyl-2-(4-methylsulfanylphenyl)prop-2-enoate

C17H22O2S — CID 67084466

IUPACethyl (E)-3-cyclopentyl-2-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/C1CCCC1)c1ccc(SC)cc1
InChIInChI=1S/C17H22O2S/c1-3-19-17(18)16(12-13-6-4-5-7-13)14-8-10-15(20-2)11-9-14/h8-13H,3-7H2,1-2H3/b16-12+
InChIKeyKWQDTIMBYJUBIZ-FOWTUZBSSA-N
MW290.43 g/mol
LogP4.55
Rot. Bonds5

About ethyl (E)-3-cyclopentyl-2-(4-methylsulfanylphenyl)prop-2-enoate

ethyl (E)-3-cyclopentyl-2-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 67084466) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is ethyl (E)-3-cyclopentyl-2-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-cyclopentyl-2-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID67084466
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Nameethyl (E)-3-cyclopentyl-2-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/C1CCCC1)c1ccc(SC)cc1
InChIInChI=1S/C17H22O2S/c1-3-19-17(18)16(12-13-6-4-5-7-13)14-8-10-15(20-2)11-9-14/h8-13H,3-7H2,1-2H3/b16-12+
InChIKeyKWQDTIMBYJUBIZ-FOWTUZBSSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-cyclopentyl-2-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-cyclopentyl-2-(4-methylsulfanylphenyl)prop-2-enoate (CID 67084466) is ethyl (E)-3-cyclopentyl-2-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-cyclopentyl-2-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-cyclopentyl-2-(4-methylsulfanylphenyl)prop-2-enoate is CCOC(=O)/C(=C/C1CCCC1)c1ccc(SC)cc1.
What is the InChIKey of ethyl (E)-3-cyclopentyl-2-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is KWQDTIMBYJUBIZ-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H22O2S/c1-3-19-17(18)16(12-13-6-4-5-7-13)14-8-10-15(20-2)11-9-14/h8-13H,3-7H2,1-2H3/b16-12+.
What are the key properties of ethyl (E)-3-cyclopentyl-2-(4-methylsulfanylphenyl)prop-2-enoate?
ethyl (E)-3-cyclopentyl-2-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 290.43 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-cyclopentyl-2-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 67084466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).