(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(R)-(4-methylphenyl)sulfinyl]-1-phenylpropan-2-one

C22H30O3SSi — CID 10894706

IUPAC(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(R)-(4-methylphenyl)sulfinyl]-1-phenylpropan-2-one
SMILESCc1ccc([S@](=O)CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C22H30O3SSi/c1-17-12-14-19(15-13-17)26(24)16-20(23)21(18-10-8-7-9-11-18)25-27(5,6)22(2,3)4/h7-15,21H,16H2,1-6H3/t21-,26+/m0/s1
InChIKeyYMKYKRPMOFQRID-HFZDXXHNSA-N
MW402.63 g/mol
LogP5.43
Rot. Bonds7

About (1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(R)-(4-methylphenyl)sulfinyl]-1-phenylpropan-2-one

(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(R)-(4-methylphenyl)sulfinyl]-1-phenylpropan-2-one (PubChem CID 10894706) has the molecular formula C22H30O3SSi and a molecular weight of 402.63 g/mol. Its IUPAC name is (1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(R)-(4-methylphenyl)sulfinyl]-1-phenylpropan-2-one.

Molecular Properties

Compound Name(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(R)-(4-methylphenyl)sulfinyl]-1-phenylpropan-2-one
PubChem CID10894706
Molecular FormulaC22H30O3SSi
Molecular Weight402.63 g/mol
Exact Mass402.17
IUPAC Name(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(R)-(4-methylphenyl)sulfinyl]-1-phenylpropan-2-one
SMILESCc1ccc([S@](=O)CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C22H30O3SSi/c1-17-12-14-19(15-13-17)26(24)16-20(23)21(18-10-8-7-9-11-18)25-27(5,6)22(2,3)4/h7-15,21H,16H2,1-6H3/t21-,26+/m0/s1
InChIKeyYMKYKRPMOFQRID-HFZDXXHNSA-N
XLogP5.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.63
LogP ≤ 55.43
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

(3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one
CID 14813334
2-[Tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethanone
CID 18701678
1-(2,4-Difluorophenyl)-2-[1-(4-methylsulfonylphenyl)-1-triethylsilyloxypropan-2-yl]sulfanylpropan-1-one
CID 139706516
S-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate
CID 10250545
S-phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate
CID 10408831
2-[Tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-phenylsulfanylethanone
CID 13352517
Tert-butyl-dimethyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]silane
CID 73112372
S-phenyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxo-4-phenylbutanethioate
CID 134832013
ethyl (2R)-2-[2-(4-methylphenyl)sulfinylphenyl]-2-tri(propan-2-yl)silyloxyacetate
CID 134918710
(1R)-1-(4-methylphenyl)-3,3-bis[(4-methylphenyl)sulfanyl]-1-trimethylsilyloxypropan-2-one
CID 134929399
1-[Tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one
CID 138977697
S-(4-methylphenyl) (2S)-2-methoxy-2-phenylethanethioate
CID 139253735

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(R)-(4-methylphenyl)sulfinyl]-1-phenylpropan-2-one?
The IUPAC name of (1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(R)-(4-methylphenyl)sulfinyl]-1-phenylpropan-2-one (CID 10894706) is (1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(R)-(4-methylphenyl)sulfinyl]-1-phenylpropan-2-one.
What is the SMILES notation for (1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(R)-(4-methylphenyl)sulfinyl]-1-phenylpropan-2-one?
The canonical SMILES for (1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(R)-(4-methylphenyl)sulfinyl]-1-phenylpropan-2-one is Cc1ccc([S@](=O)CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of (1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(R)-(4-methylphenyl)sulfinyl]-1-phenylpropan-2-one?
The InChIKey is YMKYKRPMOFQRID-HFZDXXHNSA-N. The full InChI is InChI=1S/C22H30O3SSi/c1-17-12-14-19(15-13-17)26(24)16-20(23)21(18-10-8-7-9-11-18)25-27(5,6)22(2,3)4/h7-15,21H,16H2,1-6H3/t21-,26+/m0/s1.
What are the key properties of (1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(R)-(4-methylphenyl)sulfinyl]-1-phenylpropan-2-one?
(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(R)-(4-methylphenyl)sulfinyl]-1-phenylpropan-2-one has a molecular weight of 402.63 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(R)-(4-methylphenyl)sulfinyl]-1-phenylpropan-2-one is sourced from PubChem (CID 10894706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).