ethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate

C27H30O2S2 — CID 134879379

IUPACethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
SMILESCCOC(=O)CC(CCc1ccccc1)CC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C27H30O2S2/c1-2-29-26(28)20-23(19-18-22-12-6-3-7-13-22)21-27(30-24-14-8-4-9-15-24)31-25-16-10-5-11-17-25/h3-17,23,27H,2,18-21H2,1H3
InChIKeyGPDNKMCEGHONJC-UHFFFAOYSA-N
MW450.67 g/mol
LogP7.49
Rot. Bonds12

About ethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate

ethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate (PubChem CID 134879379) has the molecular formula C27H30O2S2 and a molecular weight of 450.67 g/mol. Its IUPAC name is ethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate.

Molecular Properties

Compound Nameethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
PubChem CID134879379
Molecular FormulaC27H30O2S2
Molecular Weight450.67 g/mol
Exact Mass450.17
IUPAC Nameethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
SMILESCCOC(=O)CC(CCc1ccccc1)CC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C27H30O2S2/c1-2-29-26(28)20-23(19-18-22-12-6-3-7-13-22)21-27(30-24-14-8-4-9-15-24)31-25-16-10-5-11-17-25/h3-17,23,27H,2,18-21H2,1H3
InChIKeyGPDNKMCEGHONJC-UHFFFAOYSA-N
XLogP7.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(2-phenylethyl)heptanoate
CID 102077330
ethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
CID 15501159
ethyl 3-bromo-5-phenylpentanoate
CID 18918606
ethyl 3-(nitromethyl)-5-phenylpentanoate
CID 66971360
ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate
CID 11461564
ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151
ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate
CID 24766229
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
phenyl 3-(2-phenylethyl)hexanoate
CID 57078711
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
ethyl 3-hydroxy-4-(2-phenylethylamino)butanoate
CID 103234112
ethyl 3-(fluoromethyl)-5-(4-methoxyphenyl)pentanoate
CID 159573119

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate?
The IUPAC name of ethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate (CID 134879379) is ethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate.
What is the SMILES notation for ethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate?
The canonical SMILES for ethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate is CCOC(=O)CC(CCc1ccccc1)CC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of ethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate?
The InChIKey is GPDNKMCEGHONJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O2S2/c1-2-29-26(28)20-23(19-18-22-12-6-3-7-13-22)21-27(30-24-14-8-4-9-15-24)31-25-16-10-5-11-17-25/h3-17,23,27H,2,18-21H2,1H3.
What are the key properties of ethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate?
ethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate has a molecular weight of 450.67 g/mol, XLogP of 7.49, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate is sourced from PubChem (CID 134879379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).