2,2-dimethyl-3-[phenyl(trimethylsilyl)methyl]sulfanylpropanal

C15H24OSSi — CID 11822038

IUPAC2,2-dimethyl-3-[phenyl(trimethylsilyl)methyl]sulfanylpropanal
SMILESCC(C)(C=O)CSC(c1ccccc1)[Si](C)(C)C
InChIInChI=1S/C15H24OSSi/c1-15(2,11-16)12-17-14(18(3,4)5)13-9-7-6-8-10-13/h6-11,14H,12H2,1-5H3
InChIKeyCFCHGTMISFEOGU-UHFFFAOYSA-N
MW280.51 g/mol
LogP4.56
Rot. Bonds6

About 2,2-dimethyl-3-[phenyl(trimethylsilyl)methyl]sulfanylpropanal

2,2-dimethyl-3-[phenyl(trimethylsilyl)methyl]sulfanylpropanal (PubChem CID 11822038) has the molecular formula C15H24OSSi and a molecular weight of 280.51 g/mol. Its IUPAC name is 2,2-dimethyl-3-[phenyl(trimethylsilyl)methyl]sulfanylpropanal.

Molecular Properties

Compound Name2,2-dimethyl-3-[phenyl(trimethylsilyl)methyl]sulfanylpropanal
PubChem CID11822038
Molecular FormulaC15H24OSSi
Molecular Weight280.51 g/mol
Exact Mass280.13
IUPAC Name2,2-dimethyl-3-[phenyl(trimethylsilyl)methyl]sulfanylpropanal
SMILESCC(C)(C=O)CSC(c1ccccc1)[Si](C)(C)C
InChIInChI=1S/C15H24OSSi/c1-15(2,11-16)12-17-14(18(3,4)5)13-9-7-6-8-10-13/h6-11,14H,12H2,1-5H3
InChIKeyCFCHGTMISFEOGU-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Methylthiomethyl)-3-phenyl-2-propenal
CID 20381858
2-(Benzylsulfanyl)acetaldehyde
CID 244080
2-(Methylsulanylmethyl)-3-phenylprop-2-enal
CID 53395195
2-(Methylthiomethyl)-3-phenyl-2-propenal, (2E)-
CID 16204499
S-benzyl 2-methylpropanethioate
CID 12561691
2-((3-Methylbenzyl)thio)acetaldehyde
CID 62770401
S-benzyl 2-ethylbutanethioate
CID 172460452
(2S)-2-tert-butylsulfanyl-3-phenylpropanal
CID 11074984
S-ethyl 5-phenylhexa-3,4-dienethioate
CID 14691764
(2S)-3-phenyl-2-propan-2-ylsulfanylpropanal
CID 14974129
3-(Benzylthio)propionaldehyde
CID 10654970
Propanethioic acid, S-(phenylmethyl) ester
CID 10856082

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[phenyl(trimethylsilyl)methyl]sulfanylpropanal?
The IUPAC name of 2,2-dimethyl-3-[phenyl(trimethylsilyl)methyl]sulfanylpropanal (CID 11822038) is 2,2-dimethyl-3-[phenyl(trimethylsilyl)methyl]sulfanylpropanal.
What is the SMILES notation for 2,2-dimethyl-3-[phenyl(trimethylsilyl)methyl]sulfanylpropanal?
The canonical SMILES for 2,2-dimethyl-3-[phenyl(trimethylsilyl)methyl]sulfanylpropanal is CC(C)(C=O)CSC(c1ccccc1)[Si](C)(C)C.
What is the InChIKey of 2,2-dimethyl-3-[phenyl(trimethylsilyl)methyl]sulfanylpropanal?
The InChIKey is CFCHGTMISFEOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24OSSi/c1-15(2,11-16)12-17-14(18(3,4)5)13-9-7-6-8-10-13/h6-11,14H,12H2,1-5H3.
What are the key properties of 2,2-dimethyl-3-[phenyl(trimethylsilyl)methyl]sulfanylpropanal?
2,2-dimethyl-3-[phenyl(trimethylsilyl)methyl]sulfanylpropanal has a molecular weight of 280.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[phenyl(trimethylsilyl)methyl]sulfanylpropanal is sourced from PubChem (CID 11822038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).