ethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate

C18H26O2S — CID 141028337

IUPACethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate
SMILESCCOC(=O)C(CC1CCCC1)c1ccc(SCC)cc1
InChIInChI=1S/C18H26O2S/c1-3-20-18(19)17(13-14-7-5-6-8-14)15-9-11-16(12-10-15)21-4-2/h9-12,14,17H,3-8,13H2,1-2H3
InChIKeyCDGBCGGTKHVYKY-UHFFFAOYSA-N
MW306.47 g/mol
LogP5.03
Rot. Bonds7

About ethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate

ethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate (PubChem CID 141028337) has the molecular formula C18H26O2S and a molecular weight of 306.47 g/mol. Its IUPAC name is ethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate
PubChem CID141028337
Molecular FormulaC18H26O2S
Molecular Weight306.47 g/mol
Exact Mass306.17
IUPAC Nameethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate
SMILESCCOC(=O)C(CC1CCCC1)c1ccc(SCC)cc1
InChIInChI=1S/C18H26O2S/c1-3-20-18(19)17(13-14-7-5-6-8-14)15-9-11-16(12-10-15)21-4-2/h9-12,14,17H,3-8,13H2,1-2H3
InChIKeyCDGBCGGTKHVYKY-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate?
The IUPAC name of ethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate (CID 141028337) is ethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate.
What is the SMILES notation for ethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate?
The canonical SMILES for ethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate is CCOC(=O)C(CC1CCCC1)c1ccc(SCC)cc1.
What is the InChIKey of ethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate?
The InChIKey is CDGBCGGTKHVYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2S/c1-3-20-18(19)17(13-14-7-5-6-8-14)15-9-11-16(12-10-15)21-4-2/h9-12,14,17H,3-8,13H2,1-2H3.
What are the key properties of ethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate?
ethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate has a molecular weight of 306.47 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate is sourced from PubChem (CID 141028337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).