methyl (Z)-2,4-bis(phenylsulfanyl)-4-trimethylsilylbut-3-enoate

C20H24O2S2Si — CID 15040705

IUPACmethyl (Z)-2,4-bis(phenylsulfanyl)-4-trimethylsilylbut-3-enoate
SMILESCOC(=O)C(/C=C(\Sc1ccccc1)[Si](C)(C)C)Sc1ccccc1
InChIInChI=1S/C20H24O2S2Si/c1-22-20(21)18(23-16-11-7-5-8-12-16)15-19(25(2,3)4)24-17-13-9-6-10-14-17/h5-15,18H,1-4H3/b19-15+
InChIKeyFRUQVBILFBJTTI-XDJHFCHBSA-N
MW388.63 g/mol
LogP5.87
Rot. Bonds7

About methyl (Z)-2,4-bis(phenylsulfanyl)-4-trimethylsilylbut-3-enoate

methyl (Z)-2,4-bis(phenylsulfanyl)-4-trimethylsilylbut-3-enoate (PubChem CID 15040705) has the molecular formula C20H24O2S2Si and a molecular weight of 388.63 g/mol. Its IUPAC name is methyl (Z)-2,4-bis(phenylsulfanyl)-4-trimethylsilylbut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-2,4-bis(phenylsulfanyl)-4-trimethylsilylbut-3-enoate
PubChem CID15040705
Molecular FormulaC20H24O2S2Si
Molecular Weight388.63 g/mol
Exact Mass388.10
IUPAC Namemethyl (Z)-2,4-bis(phenylsulfanyl)-4-trimethylsilylbut-3-enoate
SMILESCOC(=O)C(/C=C(\Sc1ccccc1)[Si](C)(C)C)Sc1ccccc1
InChIInChI=1S/C20H24O2S2Si/c1-22-20(21)18(23-16-11-7-5-8-12-16)15-19(25(2,3)4)24-17-13-9-6-10-14-17/h5-15,18H,1-4H3/b19-15+
InChIKeyFRUQVBILFBJTTI-XDJHFCHBSA-N
XLogP5.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.63
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-(phenylthio)propionate
CID 350367
Acetic acid, bis(phenylthio)-, ethyl ester
CID 11483537
Ethyl 3,3-bis(phenylsulfanyl)butanoate
CID 12613731
Methyl 2-(phenylthio)propanoate
CID 3311339
Trimethylsilyl (phenylsulfanyl)acetate
CID 14352473
Methyl 2-[2-(4-fluorophenyl)sulfanylcyclohexyl]sulfanylacetate
CID 19000460
methyl 2-[(1R,2R)-2-(4-fluorophenyl)sulfanylcyclohexyl]sulfanylacetate
CID 54064462
Methyl 3,3-bis(phenylsulfanyl)propanoate
CID 10733332
2-[Bis(phenylsulfanyl)methoxy]ethyl-trimethylsilane
CID 11739547
Ethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate
CID 12024996
Methyl 4,4-bis(phenylsulfanyl)butanoate
CID 12608731
Methyl bis(phenylsulfanyl)acetate
CID 13551815

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2,4-bis(phenylsulfanyl)-4-trimethylsilylbut-3-enoate?
The IUPAC name of methyl (Z)-2,4-bis(phenylsulfanyl)-4-trimethylsilylbut-3-enoate (CID 15040705) is methyl (Z)-2,4-bis(phenylsulfanyl)-4-trimethylsilylbut-3-enoate.
What is the SMILES notation for methyl (Z)-2,4-bis(phenylsulfanyl)-4-trimethylsilylbut-3-enoate?
The canonical SMILES for methyl (Z)-2,4-bis(phenylsulfanyl)-4-trimethylsilylbut-3-enoate is COC(=O)C(/C=C(\Sc1ccccc1)[Si](C)(C)C)Sc1ccccc1.
What is the InChIKey of methyl (Z)-2,4-bis(phenylsulfanyl)-4-trimethylsilylbut-3-enoate?
The InChIKey is FRUQVBILFBJTTI-XDJHFCHBSA-N. The full InChI is InChI=1S/C20H24O2S2Si/c1-22-20(21)18(23-16-11-7-5-8-12-16)15-19(25(2,3)4)24-17-13-9-6-10-14-17/h5-15,18H,1-4H3/b19-15+.
What are the key properties of methyl (Z)-2,4-bis(phenylsulfanyl)-4-trimethylsilylbut-3-enoate?
methyl (Z)-2,4-bis(phenylsulfanyl)-4-trimethylsilylbut-3-enoate has a molecular weight of 388.63 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2,4-bis(phenylsulfanyl)-4-trimethylsilylbut-3-enoate is sourced from PubChem (CID 15040705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).