2-[2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]-1-(4-methylsulfanylphenyl)ethanone

C24H32O2SSi — CID 10501857

IUPAC2-[2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)Cc2ccccc2/C=C/CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C24H32O2SSi/c1-24(2,3)28(5,6)26-17-9-12-19-10-7-8-11-21(19)18-23(25)20-13-15-22(27-4)16-14-20/h7-16H,17-18H2,1-6H3/b12-9+
InChIKeyQSMVWXVWQKFNGA-FMIVXFBMSA-N
MW412.67 g/mol
LogP6.87
Rot. Bonds8

About 2-[2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]-1-(4-methylsulfanylphenyl)ethanone

2-[2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]-1-(4-methylsulfanylphenyl)ethanone (PubChem CID 10501857) has the molecular formula C24H32O2SSi and a molecular weight of 412.67 g/mol. Its IUPAC name is 2-[2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]-1-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-[2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]-1-(4-methylsulfanylphenyl)ethanone
PubChem CID10501857
Molecular FormulaC24H32O2SSi
Molecular Weight412.67 g/mol
Exact Mass412.19
IUPAC Name2-[2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)Cc2ccccc2/C=C/CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C24H32O2SSi/c1-24(2,3)28(5,6)26-17-9-12-19-10-7-8-11-21(19)18-23(25)20-13-15-22(27-4)16-14-20/h7-16H,17-18H2,1-6H3/b12-9+
InChIKeyQSMVWXVWQKFNGA-FMIVXFBMSA-N
XLogP6.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.67
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]-1-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 2-[2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]-1-(4-methylsulfanylphenyl)ethanone (CID 10501857) is 2-[2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]-1-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-[2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]-1-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2-[2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]-1-(4-methylsulfanylphenyl)ethanone is CSc1ccc(C(=O)Cc2ccccc2/C=C/CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 2-[2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]-1-(4-methylsulfanylphenyl)ethanone?
The InChIKey is QSMVWXVWQKFNGA-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H32O2SSi/c1-24(2,3)28(5,6)26-17-9-12-19-10-7-8-11-21(19)18-23(25)20-13-15-22(27-4)16-14-20/h7-16H,17-18H2,1-6H3/b12-9+.
What are the key properties of 2-[2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]-1-(4-methylsulfanylphenyl)ethanone?
2-[2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]-1-(4-methylsulfanylphenyl)ethanone has a molecular weight of 412.67 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]-1-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 10501857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).