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

C22H30OSSi — CID 10044697

IUPAC(2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanal
SMILESCC(C)C[C@H]([C@](C)(C=O)Sc1ccccc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C22H30OSSi/c1-18(2)16-21(25(4,5)20-14-10-7-11-15-20)22(3,17-23)24-19-12-8-6-9-13-19/h6-15,17-18,21H,16H2,1-5H3/t21-,22+/m1/s1
InChIKeyOKAVOLRDZALSKN-YADHBBJMSA-N
MW370.63 g/mol
LogP5.77
Rot. Bonds8

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

(2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanal (PubChem CID 10044697) has the molecular formula C22H30OSSi and a molecular weight of 370.63 g/mol. Its IUPAC name is (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanal.

Molecular Properties

Compound Name(2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanal
PubChem CID10044697
Molecular FormulaC22H30OSSi
Molecular Weight370.63 g/mol
Exact Mass370.18
IUPAC Name(2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanal
SMILESCC(C)C[C@H]([C@](C)(C=O)Sc1ccccc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C22H30OSSi/c1-18(2)16-21(25(4,5)20-14-10-7-11-15-20)22(3,17-23)24-19-12-8-6-9-13-19/h6-15,17-18,21H,16H2,1-5H3/t21-,22+/m1/s1
InChIKeyOKAVOLRDZALSKN-YADHBBJMSA-N
XLogP5.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.63
LogP ≤ 55.77
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]-2,5-dimethyl-2-phenylsulfanylhexanal?
The IUPAC name of (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanal (CID 10044697) is (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanal.
What is the SMILES notation for (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanal?
The canonical SMILES for (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanal is CC(C)C[C@H]([C@](C)(C=O)Sc1ccccc1)[Si](C)(C)c1ccccc1.
What is the InChIKey of (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanal?
The InChIKey is OKAVOLRDZALSKN-YADHBBJMSA-N. The full InChI is InChI=1S/C22H30OSSi/c1-18(2)16-21(25(4,5)20-14-10-7-11-15-20)22(3,17-23)24-19-12-8-6-9-13-19/h6-15,17-18,21H,16H2,1-5H3/t21-,22+/m1/s1.
What are the key properties of (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanal?
(2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanal has a molecular weight of 370.63 g/mol, XLogP of 5.77, 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]-2,5-dimethyl-2-phenylsulfanylhexanal is sourced from PubChem (CID 10044697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).