1-phenyl-4-phenylsulfanyl-5-trimethylsilyloxypentan-1-one

C20H26O2SSi — CID 10089813

IUPAC1-phenyl-4-phenylsulfanyl-5-trimethylsilyloxypentan-1-one
SMILESC[Si](C)(C)OCC(CCC(=O)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H26O2SSi/c1-24(2,3)22-16-19(23-18-12-8-5-9-13-18)14-15-20(21)17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3
InChIKeyPNCOSACUTPVQRK-UHFFFAOYSA-N
MW358.58 g/mol
LogP5.66
Rot. Bonds9

About 1-phenyl-4-phenylsulfanyl-5-trimethylsilyloxypentan-1-one

1-phenyl-4-phenylsulfanyl-5-trimethylsilyloxypentan-1-one (PubChem CID 10089813) has the molecular formula C20H26O2SSi and a molecular weight of 358.58 g/mol. Its IUPAC name is 1-phenyl-4-phenylsulfanyl-5-trimethylsilyloxypentan-1-one.

Molecular Properties

Compound Name1-phenyl-4-phenylsulfanyl-5-trimethylsilyloxypentan-1-one
PubChem CID10089813
Molecular FormulaC20H26O2SSi
Molecular Weight358.58 g/mol
Exact Mass358.14
IUPAC Name1-phenyl-4-phenylsulfanyl-5-trimethylsilyloxypentan-1-one
SMILESC[Si](C)(C)OCC(CCC(=O)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H26O2SSi/c1-24(2,3)22-16-19(23-18-12-8-5-9-13-18)14-15-20(21)17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3
InChIKeyPNCOSACUTPVQRK-UHFFFAOYSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.58
LogP ≤ 55.66
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-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
CID 14728536
(4-(Butylthio)phenyl)phenylmethanone
CID 10956592
1-Phenyl-2-(phenylthio)butane-1,3-dione
CID 2884215
3-Methyl-1-phenyl-2-[phenylsulfanyl(trimethylsilyl)methyl]butan-1-one
CID 135049538
1-Propanone, 2-methyl-1-phenyl-2-(phenylthio)-
CID 12270589
2-Methoxy-1-phenyl-2-(phenylsulfanyl)ethan-1-one
CID 12935811
3-(4-Fluorophenyl)sulfanyl-1-phenyl-3-trimethylsilylpropan-1-one
CID 170560403
1,3-Butanedione, 2-[(4-methylphenyl)thio]-1-phenyl-
CID 3278030
1-Phenyl-4-(phenylsulfanyl)butan-1-one
CID 345964
1-Pentanone, 1-phenyl-2-(phenylthio)-
CID 4152815
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

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-phenylsulfanyl-5-trimethylsilyloxypentan-1-one?
The IUPAC name of 1-phenyl-4-phenylsulfanyl-5-trimethylsilyloxypentan-1-one (CID 10089813) is 1-phenyl-4-phenylsulfanyl-5-trimethylsilyloxypentan-1-one.
What is the SMILES notation for 1-phenyl-4-phenylsulfanyl-5-trimethylsilyloxypentan-1-one?
The canonical SMILES for 1-phenyl-4-phenylsulfanyl-5-trimethylsilyloxypentan-1-one is C[Si](C)(C)OCC(CCC(=O)c1ccccc1)Sc1ccccc1.
What is the InChIKey of 1-phenyl-4-phenylsulfanyl-5-trimethylsilyloxypentan-1-one?
The InChIKey is PNCOSACUTPVQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2SSi/c1-24(2,3)22-16-19(23-18-12-8-5-9-13-18)14-15-20(21)17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3.
What are the key properties of 1-phenyl-4-phenylsulfanyl-5-trimethylsilyloxypentan-1-one?
1-phenyl-4-phenylsulfanyl-5-trimethylsilyloxypentan-1-one has a molecular weight of 358.58 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-phenylsulfanyl-5-trimethylsilyloxypentan-1-one is sourced from PubChem (CID 10089813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).