3-methyl-1-phenyl-2-[phenylsulfanyl(trimethylsilyl)methyl]butan-1-one

C21H28OSSi — CID 135049538

IUPAC3-methyl-1-phenyl-2-[phenylsulfanyl(trimethylsilyl)methyl]butan-1-one
SMILESCC(C)C(C(=O)c1ccccc1)C(Sc1ccccc1)[Si](C)(C)C
InChIInChI=1S/C21H28OSSi/c1-16(2)19(20(22)17-12-8-6-9-13-17)21(24(3,4)5)23-18-14-10-7-11-15-18/h6-16,19,21H,1-5H3
InChIKeyQXCZYSMCVRWZJP-UHFFFAOYSA-N
MW356.61 g/mol
LogP6.18
Rot. Bonds7

About 3-methyl-1-phenyl-2-[phenylsulfanyl(trimethylsilyl)methyl]butan-1-one

3-methyl-1-phenyl-2-[phenylsulfanyl(trimethylsilyl)methyl]butan-1-one (PubChem CID 135049538) has the molecular formula C21H28OSSi and a molecular weight of 356.61 g/mol. Its IUPAC name is 3-methyl-1-phenyl-2-[phenylsulfanyl(trimethylsilyl)methyl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-phenyl-2-[phenylsulfanyl(trimethylsilyl)methyl]butan-1-one
PubChem CID135049538
Molecular FormulaC21H28OSSi
Molecular Weight356.61 g/mol
Exact Mass356.16
IUPAC Name3-methyl-1-phenyl-2-[phenylsulfanyl(trimethylsilyl)methyl]butan-1-one
SMILESCC(C)C(C(=O)c1ccccc1)C(Sc1ccccc1)[Si](C)(C)C
InChIInChI=1S/C21H28OSSi/c1-16(2)19(20(22)17-12-8-6-9-13-17)21(24(3,4)5)23-18-14-10-7-11-15-18/h6-16,19,21H,1-5H3
InChIKeyQXCZYSMCVRWZJP-UHFFFAOYSA-N
XLogP6.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.61
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methanone, (4-((4-methylphenyl)thio)phenyl)phenyl-
CID 174341
1-(4-(Phenylthio)phenyl)ethan-1-one
CID 66287
(E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one
CID 5377374
Dibenzo[b,e]thiepin-11(6H)-one
CID 73741
1-Phenyl-3-(phenylthio)-2-propen-1-one
CID 870755
Phenacyl phenyl sulfide
CID 85338
Bis(4-acetylphenyl)sulfide
CID 520243
trans-4'-Methyl-4-(methylthio)chalcone
CID 5377812
[2-(Methylsulfanyl)phenyl](phenyl)methanone
CID 14145188
3-Isopropyl-4-(phenylthio)naphthalene-1,2-dione
CID 44409669
1-(4-Tert-butylphenyl)-2-(phenylsulfonyl)ethanone
CID 851314
3-[(4-Methylphenyl)thio]-1-phenyl-2-propen-1-one
CID 2245367

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-2-[phenylsulfanyl(trimethylsilyl)methyl]butan-1-one?
The IUPAC name of 3-methyl-1-phenyl-2-[phenylsulfanyl(trimethylsilyl)methyl]butan-1-one (CID 135049538) is 3-methyl-1-phenyl-2-[phenylsulfanyl(trimethylsilyl)methyl]butan-1-one.
What is the SMILES notation for 3-methyl-1-phenyl-2-[phenylsulfanyl(trimethylsilyl)methyl]butan-1-one?
The canonical SMILES for 3-methyl-1-phenyl-2-[phenylsulfanyl(trimethylsilyl)methyl]butan-1-one is CC(C)C(C(=O)c1ccccc1)C(Sc1ccccc1)[Si](C)(C)C.
What is the InChIKey of 3-methyl-1-phenyl-2-[phenylsulfanyl(trimethylsilyl)methyl]butan-1-one?
The InChIKey is QXCZYSMCVRWZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28OSSi/c1-16(2)19(20(22)17-12-8-6-9-13-17)21(24(3,4)5)23-18-14-10-7-11-15-18/h6-16,19,21H,1-5H3.
What are the key properties of 3-methyl-1-phenyl-2-[phenylsulfanyl(trimethylsilyl)methyl]butan-1-one?
3-methyl-1-phenyl-2-[phenylsulfanyl(trimethylsilyl)methyl]butan-1-one has a molecular weight of 356.61 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-2-[phenylsulfanyl(trimethylsilyl)methyl]butan-1-one is sourced from PubChem (CID 135049538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).