1-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one

C21H28O2SSi — CID 138977697

IUPAC1-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one
SMILESCC(C)(C)[Si](C)(C)OC(C(=O)CSc1ccccc1)c1ccccc1
InChIInChI=1S/C21H28O2SSi/c1-21(2,3)25(4,5)23-20(17-12-8-6-9-13-17)19(22)16-24-18-14-10-7-11-15-18/h6-15,20H,16H2,1-5H3
InChIKeyDACQSCXVFDGEKZ-UHFFFAOYSA-N
MW372.61 g/mol
LogP6.11
Rot. Bonds7

About 1-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one

1-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one (PubChem CID 138977697) has the molecular formula C21H28O2SSi and a molecular weight of 372.61 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one
PubChem CID138977697
Molecular FormulaC21H28O2SSi
Molecular Weight372.61 g/mol
Exact Mass372.16
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one
SMILESCC(C)(C)[Si](C)(C)OC(C(=O)CSc1ccccc1)c1ccccc1
InChIInChI=1S/C21H28O2SSi/c1-21(2,3)25(4,5)23-20(17-12-8-6-9-13-17)19(22)16-24-18-14-10-7-11-15-18/h6-15,20H,16H2,1-5H3
InChIKeyDACQSCXVFDGEKZ-UHFFFAOYSA-N
XLogP6.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.61
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]but-3-en-2-one
CID 102483532
methyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate
CID 11674267
(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-phenylpent-2-enal
CID 135026287
methyl 3-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2-oxobut-3-enoate
CID 45142046
S-phenyl (2S)-2-[tert-butyl(dimethyl)silyl]oxypropanethioate
CID 134886996
2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-pyridin-4-ylethanone
CID 10758614
2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)acetic acid
CID 70132721
2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)-N-phenylacetamide
CID 12968566
(Z)-2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1,5-diphenylpent-2-en-4-yn-1-one
CID 53330755
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one
CID 101209372
S-ethyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate
CID 134931464
(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one
CID 15444578

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one (CID 138977697) is 1-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one is CC(C)(C)[Si](C)(C)OC(C(=O)CSc1ccccc1)c1ccccc1.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one?
The InChIKey is DACQSCXVFDGEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2SSi/c1-21(2,3)25(4,5)23-20(17-12-8-6-9-13-17)19(22)16-24-18-14-10-7-11-15-18/h6-15,20H,16H2,1-5H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one?
1-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one has a molecular weight of 372.61 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one is sourced from PubChem (CID 138977697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).