ethyl 3,3-bis[(4-methylphenyl)sulfanyl]-3-phenylpropanoate

C25H26O2S2 — CID 14593773

IUPACethyl 3,3-bis[(4-methylphenyl)sulfanyl]-3-phenylpropanoate
SMILESCCOC(=O)CC(Sc1ccc(C)cc1)(Sc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C25H26O2S2/c1-4-27-24(26)18-25(21-8-6-5-7-9-21,28-22-14-10-19(2)11-15-22)29-23-16-12-20(3)13-17-23/h5-17H,4,18H2,1-3H3
InChIKeyHLVYPFXDVZNDSN-UHFFFAOYSA-N
MW422.62 g/mol
LogP6.99
Rot. Bonds8

About ethyl 3,3-bis[(4-methylphenyl)sulfanyl]-3-phenylpropanoate

ethyl 3,3-bis[(4-methylphenyl)sulfanyl]-3-phenylpropanoate (PubChem CID 14593773) has the molecular formula C25H26O2S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is ethyl 3,3-bis[(4-methylphenyl)sulfanyl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3,3-bis[(4-methylphenyl)sulfanyl]-3-phenylpropanoate
PubChem CID14593773
Molecular FormulaC25H26O2S2
Molecular Weight422.62 g/mol
Exact Mass422.14
IUPAC Nameethyl 3,3-bis[(4-methylphenyl)sulfanyl]-3-phenylpropanoate
SMILESCCOC(=O)CC(Sc1ccc(C)cc1)(Sc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C25H26O2S2/c1-4-27-24(26)18-25(21-8-6-5-7-9-21,28-22-14-10-19(2)11-15-22)29-23-16-12-20(3)13-17-23/h5-17H,4,18H2,1-3H3
InChIKeyHLVYPFXDVZNDSN-UHFFFAOYSA-N
XLogP6.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 56.99
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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Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
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CID 11055629
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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis[(4-methylphenyl)sulfanyl]-3-phenylpropanoate?
The IUPAC name of ethyl 3,3-bis[(4-methylphenyl)sulfanyl]-3-phenylpropanoate (CID 14593773) is ethyl 3,3-bis[(4-methylphenyl)sulfanyl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3,3-bis[(4-methylphenyl)sulfanyl]-3-phenylpropanoate?
The canonical SMILES for ethyl 3,3-bis[(4-methylphenyl)sulfanyl]-3-phenylpropanoate is CCOC(=O)CC(Sc1ccc(C)cc1)(Sc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of ethyl 3,3-bis[(4-methylphenyl)sulfanyl]-3-phenylpropanoate?
The InChIKey is HLVYPFXDVZNDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O2S2/c1-4-27-24(26)18-25(21-8-6-5-7-9-21,28-22-14-10-19(2)11-15-22)29-23-16-12-20(3)13-17-23/h5-17H,4,18H2,1-3H3.
What are the key properties of ethyl 3,3-bis[(4-methylphenyl)sulfanyl]-3-phenylpropanoate?
ethyl 3,3-bis[(4-methylphenyl)sulfanyl]-3-phenylpropanoate has a molecular weight of 422.62 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis[(4-methylphenyl)sulfanyl]-3-phenylpropanoate is sourced from PubChem (CID 14593773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).