2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-phenylsulfanylethanone

C20H26O2SSi — CID 13352517

IUPAC2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-phenylsulfanylethanone
SMILESCC(C)(C)[Si](C)(C)OC(Sc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H26O2SSi/c1-20(2,3)24(4,5)22-19(23-17-14-10-7-11-15-17)18(21)16-12-8-6-9-13-16/h6-15,19H,1-5H3
InChIKeyMVTDXBPRNCTERW-UHFFFAOYSA-N
MW358.58 g/mol
LogP6.01
Rot. Bonds6

About 2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-phenylsulfanylethanone

2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-phenylsulfanylethanone (PubChem CID 13352517) has the molecular formula C20H26O2SSi and a molecular weight of 358.58 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-phenylsulfanylethanone.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-phenylsulfanylethanone
PubChem CID13352517
Molecular FormulaC20H26O2SSi
Molecular Weight358.58 g/mol
Exact Mass358.14
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-phenylsulfanylethanone
SMILESCC(C)(C)[Si](C)(C)OC(Sc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H26O2SSi/c1-20(2,3)24(4,5)22-19(23-17-14-10-7-11-15-17)18(21)16-12-8-6-9-13-16/h6-15,19H,1-5H3
InChIKeyMVTDXBPRNCTERW-UHFFFAOYSA-N
XLogP6.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.58
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-Oxo-2-phenyl-1-phenylsulfanylethyl) acetate
CID 13068881
3-Methyl-1-phenyl-2-[phenylsulfanyl(trimethylsilyl)methyl]butan-1-one
CID 135049538
2-Methoxy-1-phenyl-2-(phenylsulfanyl)ethan-1-one
CID 12935811
2-Methoxy-1-phenyl-2-(phenylsulfonyl)ethanone
CID 15556726
[2-(2-Fluorophenyl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2379120
3-(4-Fluorophenyl)sulfanyl-1-phenyl-3-trimethylsilylpropan-1-one
CID 170560403
2-[Dimethyl(trimethylsilyl)silyl]oxy-1-[4-[4-(4-fluorobenzoyl)phenyl]sulfanylphenyl]-2-methylpropan-1-one
CID 170982822
Ethyl alpha-oxo-4-(phenylthio)benzeneacetate
CID 21421392
2-[2-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dithian-2-yl]-1-phenylethanone
CID 11079819
[4-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone
CID 12896584
[1-(4-Methylphenyl)sulfanyl-2-oxo-2-phenylethyl] acetate
CID 13068880
1-Phenyl-2-tri(propan-2-yl)silyloxyethanone
CID 86204498

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-phenylsulfanylethanone?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-phenylsulfanylethanone (CID 13352517) is 2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-phenylsulfanylethanone.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-phenylsulfanylethanone?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-phenylsulfanylethanone is CC(C)(C)[Si](C)(C)OC(Sc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-phenylsulfanylethanone?
The InChIKey is MVTDXBPRNCTERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2SSi/c1-20(2,3)24(4,5)22-19(23-17-14-10-7-11-15-17)18(21)16-12-8-6-9-13-16/h6-15,19H,1-5H3.
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-phenylsulfanylethanone?
2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-phenylsulfanylethanone has a molecular weight of 358.58 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-phenylsulfanylethanone is sourced from PubChem (CID 13352517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).