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

C25H26O4S2 — CID 14593774

IUPACethyl 3,3-bis[(4-methoxyphenyl)sulfanyl]-3-phenylpropanoate
SMILESCCOC(=O)CC(Sc1ccc(OC)cc1)(Sc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C25H26O4S2/c1-4-29-24(26)18-25(19-8-6-5-7-9-19,30-22-14-10-20(27-2)11-15-22)31-23-16-12-21(28-3)13-17-23/h5-17H,4,18H2,1-3H3
InChIKeyGCLZXIDMVURLSE-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.39
Rot. Bonds10

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

ethyl 3,3-bis[(4-methoxyphenyl)sulfanyl]-3-phenylpropanoate (PubChem CID 14593774) has the molecular formula C25H26O4S2 and a molecular weight of 454.61 g/mol. Its IUPAC name is ethyl 3,3-bis[(4-methoxyphenyl)sulfanyl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3,3-bis[(4-methoxyphenyl)sulfanyl]-3-phenylpropanoate
PubChem CID14593774
Molecular FormulaC25H26O4S2
Molecular Weight454.61 g/mol
Exact Mass454.13
IUPAC Nameethyl 3,3-bis[(4-methoxyphenyl)sulfanyl]-3-phenylpropanoate
SMILESCCOC(=O)CC(Sc1ccc(OC)cc1)(Sc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C25H26O4S2/c1-4-29-24(26)18-25(19-8-6-5-7-9-19,30-22-14-10-20(27-2)11-15-22)31-23-16-12-21(28-3)13-17-23/h5-17H,4,18H2,1-3H3
InChIKeyGCLZXIDMVURLSE-UHFFFAOYSA-N
XLogP6.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
ethyl 3-hydroxy-3,3-bis(3-methoxyphenyl)propanoate
CID 22743437
diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate
CID 14066104
ethyl 3-(4-methoxyanilino)-3-oxo-2,2-diphenylpropanoate
CID 71516178
ethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-phenylbutanoate
CID 134955968
1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
3-(4-methoxyphenyl)sulfanyl-3-methylbutanoyl chloride
CID 22323720
2-(4-methoxyphenyl)sulfanyl-1,1-diphenylethanol
CID 2767182
ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate
CID 13070543
ethyl acetate;4-methoxybenzoic acid
CID 158342660
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis[(4-methoxyphenyl)sulfanyl]-3-phenylpropanoate?
The IUPAC name of ethyl 3,3-bis[(4-methoxyphenyl)sulfanyl]-3-phenylpropanoate (CID 14593774) is ethyl 3,3-bis[(4-methoxyphenyl)sulfanyl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3,3-bis[(4-methoxyphenyl)sulfanyl]-3-phenylpropanoate?
The canonical SMILES for ethyl 3,3-bis[(4-methoxyphenyl)sulfanyl]-3-phenylpropanoate is CCOC(=O)CC(Sc1ccc(OC)cc1)(Sc1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of ethyl 3,3-bis[(4-methoxyphenyl)sulfanyl]-3-phenylpropanoate?
The InChIKey is GCLZXIDMVURLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4S2/c1-4-29-24(26)18-25(19-8-6-5-7-9-19,30-22-14-10-20(27-2)11-15-22)31-23-16-12-21(28-3)13-17-23/h5-17H,4,18H2,1-3H3.
What are the key properties of ethyl 3,3-bis[(4-methoxyphenyl)sulfanyl]-3-phenylpropanoate?
ethyl 3,3-bis[(4-methoxyphenyl)sulfanyl]-3-phenylpropanoate has a molecular weight of 454.61 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis[(4-methoxyphenyl)sulfanyl]-3-phenylpropanoate is sourced from PubChem (CID 14593774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).