[2-[(4-methoxyphenyl)methylsulfanyl-trimethylsilylmethyl]-1-phenylbuta-2,3-dienyl] acetate

C24H30O3SSi — CID 11732676

IUPAC[2-[(4-methoxyphenyl)methylsulfanyl-trimethylsilylmethyl]-1-phenylbuta-2,3-dienyl] acetate
SMILESC=C=C(C(OC(C)=O)c1ccccc1)C(SCc1ccc(OC)cc1)[Si](C)(C)C
InChIInChI=1S/C24H30O3SSi/c1-7-22(23(27-18(2)25)20-11-9-8-10-12-20)24(29(4,5)6)28-17-19-13-15-21(26-3)16-14-19/h8-16,23-24H,1,17H2,2-6H3
InChIKeyYFHSXLXAWBDTEB-UHFFFAOYSA-N
MW426.65 g/mol
LogP6.19
Rot. Bonds9

About [2-[(4-methoxyphenyl)methylsulfanyl-trimethylsilylmethyl]-1-phenylbuta-2,3-dienyl] acetate

[2-[(4-methoxyphenyl)methylsulfanyl-trimethylsilylmethyl]-1-phenylbuta-2,3-dienyl] acetate (PubChem CID 11732676) has the molecular formula C24H30O3SSi and a molecular weight of 426.65 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylsulfanyl-trimethylsilylmethyl]-1-phenylbuta-2,3-dienyl] acetate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylsulfanyl-trimethylsilylmethyl]-1-phenylbuta-2,3-dienyl] acetate
PubChem CID11732676
Molecular FormulaC24H30O3SSi
Molecular Weight426.65 g/mol
Exact Mass426.17
IUPAC Name[2-[(4-methoxyphenyl)methylsulfanyl-trimethylsilylmethyl]-1-phenylbuta-2,3-dienyl] acetate
SMILESC=C=C(C(OC(C)=O)c1ccccc1)C(SCc1ccc(OC)cc1)[Si](C)(C)C
InChIInChI=1S/C24H30O3SSi/c1-7-22(23(27-18(2)25)20-11-9-8-10-12-20)24(29(4,5)6)28-17-19-13-15-21(26-3)16-14-19/h8-16,23-24H,1,17H2,2-6H3
InChIKeyYFHSXLXAWBDTEB-UHFFFAOYSA-N
XLogP6.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylsulfanyl-trimethylsilylmethyl]-1-phenylbuta-2,3-dienyl] acetate?
The IUPAC name of [2-[(4-methoxyphenyl)methylsulfanyl-trimethylsilylmethyl]-1-phenylbuta-2,3-dienyl] acetate (CID 11732676) is [2-[(4-methoxyphenyl)methylsulfanyl-trimethylsilylmethyl]-1-phenylbuta-2,3-dienyl] acetate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylsulfanyl-trimethylsilylmethyl]-1-phenylbuta-2,3-dienyl] acetate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylsulfanyl-trimethylsilylmethyl]-1-phenylbuta-2,3-dienyl] acetate is C=C=C(C(OC(C)=O)c1ccccc1)C(SCc1ccc(OC)cc1)[Si](C)(C)C.
What is the InChIKey of [2-[(4-methoxyphenyl)methylsulfanyl-trimethylsilylmethyl]-1-phenylbuta-2,3-dienyl] acetate?
The InChIKey is YFHSXLXAWBDTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3SSi/c1-7-22(23(27-18(2)25)20-11-9-8-10-12-20)24(29(4,5)6)28-17-19-13-15-21(26-3)16-14-19/h8-16,23-24H,1,17H2,2-6H3.
What are the key properties of [2-[(4-methoxyphenyl)methylsulfanyl-trimethylsilylmethyl]-1-phenylbuta-2,3-dienyl] acetate?
[2-[(4-methoxyphenyl)methylsulfanyl-trimethylsilylmethyl]-1-phenylbuta-2,3-dienyl] acetate has a molecular weight of 426.65 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylsulfanyl-trimethylsilylmethyl]-1-phenylbuta-2,3-dienyl] acetate is sourced from PubChem (CID 11732676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).