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

C25H26O2S2 — CID 15501158

IUPACethyl 2-phenyl-5,5-bis(phenylsulfanyl)pentanoate
SMILESCCOC(=O)C(CCC(Sc1ccccc1)Sc1ccccc1)c1ccccc1
InChIInChI=1S/C25H26O2S2/c1-2-27-25(26)23(20-12-6-3-7-13-20)18-19-24(28-21-14-8-4-9-15-21)29-22-16-10-5-11-17-22/h3-17,23-24H,2,18-19H2,1H3
InChIKeyRRBTWXQHFNTEOB-UHFFFAOYSA-N
MW422.62 g/mol
LogP7.02
Rot. Bonds10

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

ethyl 2-phenyl-5,5-bis(phenylsulfanyl)pentanoate (PubChem CID 15501158) has the molecular formula C25H26O2S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is ethyl 2-phenyl-5,5-bis(phenylsulfanyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-phenyl-5,5-bis(phenylsulfanyl)pentanoate
PubChem CID15501158
Molecular FormulaC25H26O2S2
Molecular Weight422.62 g/mol
Exact Mass422.14
IUPAC Nameethyl 2-phenyl-5,5-bis(phenylsulfanyl)pentanoate
SMILESCCOC(=O)C(CCC(Sc1ccccc1)Sc1ccccc1)c1ccccc1
InChIInChI=1S/C25H26O2S2/c1-2-27-25(26)23(20-12-6-3-7-13-20)18-19-24(28-21-14-8-4-9-15-21)29-22-16-10-5-11-17-22/h3-17,23-24H,2,18-19H2,1H3
InChIKeyRRBTWXQHFNTEOB-UHFFFAOYSA-N
XLogP7.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 57.02
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

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Mls003107273
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Ethyl 2,3,3-triphenylpropanoate
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2(3H)-Furanone, dihydro-4-phenyl-3-(((phenylmethyl)thio)methyl)-
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Ethyl 2-phenyl-2-((phenylcarbonothioyl)thio)acetate
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Methyl phenyl(phenylsulfanyl)acetate
CID 12328276
Methyl 3-phenyl-3-(2-phenyl-1,3-dithiolan-2-yl)propanoate
CID 372634
(Phenylthio)acetic acid, 2-phenylethyl ester
CID 533054
Ethyl 2-fluoro-2-phenyl-2-phenylsulfanylacetate
CID 14529841
methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
CID 54577207

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-5,5-bis(phenylsulfanyl)pentanoate?
The IUPAC name of ethyl 2-phenyl-5,5-bis(phenylsulfanyl)pentanoate (CID 15501158) is ethyl 2-phenyl-5,5-bis(phenylsulfanyl)pentanoate.
What is the SMILES notation for ethyl 2-phenyl-5,5-bis(phenylsulfanyl)pentanoate?
The canonical SMILES for ethyl 2-phenyl-5,5-bis(phenylsulfanyl)pentanoate is CCOC(=O)C(CCC(Sc1ccccc1)Sc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-phenyl-5,5-bis(phenylsulfanyl)pentanoate?
The InChIKey is RRBTWXQHFNTEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O2S2/c1-2-27-25(26)23(20-12-6-3-7-13-20)18-19-24(28-21-14-8-4-9-15-21)29-22-16-10-5-11-17-22/h3-17,23-24H,2,18-19H2,1H3.
What are the key properties of ethyl 2-phenyl-5,5-bis(phenylsulfanyl)pentanoate?
ethyl 2-phenyl-5,5-bis(phenylsulfanyl)pentanoate has a molecular weight of 422.62 g/mol, XLogP of 7.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-5,5-bis(phenylsulfanyl)pentanoate is sourced from PubChem (CID 15501158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).