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

C27H30O2S2 — CID 15501159

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

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

ethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate (PubChem CID 15501159) has the molecular formula C27H30O2S2 and a molecular weight of 450.67 g/mol. Its IUPAC name is ethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
PubChem CID15501159
Molecular FormulaC27H30O2S2
Molecular Weight450.67 g/mol
Exact Mass450.17
IUPAC Nameethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
SMILESCCOC(=O)C(CCc1ccccc1)CCC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C27H30O2S2/c1-2-29-27(28)23(19-18-22-12-6-3-7-13-22)20-21-26(30-24-14-8-4-9-15-24)31-25-16-10-5-11-17-25/h3-17,23,26H,2,18-21H2,1H3
InChIKeyTVDNGQQSVXTKCN-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'}

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Related Compounds

ethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
CID 134879379
ethyl 2-(ethylaminomethyl)-4-phenylbutanoate
CID 13191431
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate
CID 11461564
ethyl 2-amino-2-phenylsulfanylacetate
CID 53443199
ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
ethyl 2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoate
CID 67187832
5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid
CID 158421860
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
ethyl 2-[(1-carbamoylcyclopentyl)methyl]-4-phenylbutanoate
CID 141033298
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
CID 139793390

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate?
The IUPAC name of ethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate (CID 15501159) is ethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate.
What is the SMILES notation for ethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate?
The canonical SMILES for ethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate is CCOC(=O)C(CCc1ccccc1)CCC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of ethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate?
The InChIKey is TVDNGQQSVXTKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O2S2/c1-2-29-27(28)23(19-18-22-12-6-3-7-13-22)20-21-26(30-24-14-8-4-9-15-24)31-25-16-10-5-11-17-25/h3-17,23,26H,2,18-21H2,1H3.
What are the key properties of ethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate?
ethyl 2-(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 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate is sourced from PubChem (CID 15501159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).