(1R)-1-(4-methylphenyl)-3,3-bis[(4-methylphenyl)sulfanyl]-1-trimethylsilyloxypropan-2-one

C27H32O2S2Si — CID 134929399

IUPAC(1R)-1-(4-methylphenyl)-3,3-bis[(4-methylphenyl)sulfanyl]-1-trimethylsilyloxypropan-2-one
SMILESCc1ccc(SC(Sc2ccc(C)cc2)C(=O)[C@H](O[Si](C)(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H32O2S2Si/c1-19-7-13-22(14-8-19)26(29-32(4,5)6)25(28)27(30-23-15-9-20(2)10-16-23)31-24-17-11-21(3)12-18-24/h7-18,26-27H,1-6H3/t26-/m1/s1
InChIKeyMCLJHJSDVNMSHU-AREMUKBSSA-N
MW480.77 g/mol
LogP7.98
Rot. Bonds9

About (1R)-1-(4-methylphenyl)-3,3-bis[(4-methylphenyl)sulfanyl]-1-trimethylsilyloxypropan-2-one

(1R)-1-(4-methylphenyl)-3,3-bis[(4-methylphenyl)sulfanyl]-1-trimethylsilyloxypropan-2-one (PubChem CID 134929399) has the molecular formula C27H32O2S2Si and a molecular weight of 480.77 g/mol. Its IUPAC name is (1R)-1-(4-methylphenyl)-3,3-bis[(4-methylphenyl)sulfanyl]-1-trimethylsilyloxypropan-2-one.

Molecular Properties

Compound Name(1R)-1-(4-methylphenyl)-3,3-bis[(4-methylphenyl)sulfanyl]-1-trimethylsilyloxypropan-2-one
PubChem CID134929399
Molecular FormulaC27H32O2S2Si
Molecular Weight480.77 g/mol
Exact Mass480.16
IUPAC Name(1R)-1-(4-methylphenyl)-3,3-bis[(4-methylphenyl)sulfanyl]-1-trimethylsilyloxypropan-2-one
SMILESCc1ccc(SC(Sc2ccc(C)cc2)C(=O)[C@H](O[Si](C)(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H32O2S2Si/c1-19-7-13-22(14-8-19)26(29-32(4,5)6)25(28)27(30-23-15-9-20(2)10-16-23)31-24-17-11-21(3)12-18-24/h7-18,26-27H,1-6H3/t26-/m1/s1
InChIKeyMCLJHJSDVNMSHU-AREMUKBSSA-N
XLogP7.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one
CID 14813334
S-phenyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxo-4-phenylbutanethioate
CID 134832013
1-[Tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one
CID 138977697
(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(R)-(4-methylphenyl)sulfinyl]-1-phenylpropan-2-one
CID 10894706
(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(S)-(4-methylphenyl)sulfinyl]-1-phenylpropan-2-one
CID 11047712

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-methylphenyl)-3,3-bis[(4-methylphenyl)sulfanyl]-1-trimethylsilyloxypropan-2-one?
The IUPAC name of (1R)-1-(4-methylphenyl)-3,3-bis[(4-methylphenyl)sulfanyl]-1-trimethylsilyloxypropan-2-one (CID 134929399) is (1R)-1-(4-methylphenyl)-3,3-bis[(4-methylphenyl)sulfanyl]-1-trimethylsilyloxypropan-2-one.
What is the SMILES notation for (1R)-1-(4-methylphenyl)-3,3-bis[(4-methylphenyl)sulfanyl]-1-trimethylsilyloxypropan-2-one?
The canonical SMILES for (1R)-1-(4-methylphenyl)-3,3-bis[(4-methylphenyl)sulfanyl]-1-trimethylsilyloxypropan-2-one is Cc1ccc(SC(Sc2ccc(C)cc2)C(=O)[C@H](O[Si](C)(C)C)c2ccc(C)cc2)cc1.
What is the InChIKey of (1R)-1-(4-methylphenyl)-3,3-bis[(4-methylphenyl)sulfanyl]-1-trimethylsilyloxypropan-2-one?
The InChIKey is MCLJHJSDVNMSHU-AREMUKBSSA-N. The full InChI is InChI=1S/C27H32O2S2Si/c1-19-7-13-22(14-8-19)26(29-32(4,5)6)25(28)27(30-23-15-9-20(2)10-16-23)31-24-17-11-21(3)12-18-24/h7-18,26-27H,1-6H3/t26-/m1/s1.
What are the key properties of (1R)-1-(4-methylphenyl)-3,3-bis[(4-methylphenyl)sulfanyl]-1-trimethylsilyloxypropan-2-one?
(1R)-1-(4-methylphenyl)-3,3-bis[(4-methylphenyl)sulfanyl]-1-trimethylsilyloxypropan-2-one has a molecular weight of 480.77 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-methylphenyl)-3,3-bis[(4-methylphenyl)sulfanyl]-1-trimethylsilyloxypropan-2-one is sourced from PubChem (CID 134929399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).