(2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanal

C21H28OSSi — CID 10428371

IUPAC(2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanal
SMILESCC(C)C[C@H]([C@H](C=O)Sc1ccccc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C21H28OSSi/c1-17(2)15-21(24(3,4)19-13-9-6-10-14-19)20(16-22)23-18-11-7-5-8-12-18/h5-14,16-17,20-21H,15H2,1-4H3/t20-,21+/m0/s1
InChIKeyTVCIZALYLGFNEJ-LEWJYISDSA-N
MW356.61 g/mol
LogP5.38
Rot. Bonds8

About (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanal

(2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanal (PubChem CID 10428371) has the molecular formula C21H28OSSi and a molecular weight of 356.61 g/mol. Its IUPAC name is (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanal.

Molecular Properties

Compound Name(2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanal
PubChem CID10428371
Molecular FormulaC21H28OSSi
Molecular Weight356.61 g/mol
Exact Mass356.16
IUPAC Name(2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanal
SMILESCC(C)C[C@H]([C@H](C=O)Sc1ccccc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C21H28OSSi/c1-17(2)15-21(24(3,4)19-13-9-6-10-14-19)20(16-22)23-18-11-7-5-8-12-18/h5-14,16-17,20-21H,15H2,1-4H3/t20-,21+/m0/s1
InChIKeyTVCIZALYLGFNEJ-LEWJYISDSA-N
XLogP5.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.61
LogP ≤ 55.38
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanal?
The IUPAC name of (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanal (CID 10428371) is (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanal.
What is the SMILES notation for (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanal?
The canonical SMILES for (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanal is CC(C)C[C@H]([C@H](C=O)Sc1ccccc1)[Si](C)(C)c1ccccc1.
What is the InChIKey of (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanal?
The InChIKey is TVCIZALYLGFNEJ-LEWJYISDSA-N. The full InChI is InChI=1S/C21H28OSSi/c1-17(2)15-21(24(3,4)19-13-9-6-10-14-19)20(16-22)23-18-11-7-5-8-12-18/h5-14,16-17,20-21H,15H2,1-4H3/t20-,21+/m0/s1.
What are the key properties of (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanal?
(2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanal has a molecular weight of 356.61 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanal is sourced from PubChem (CID 10428371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).