(E)-7-methyl-8-phenylsulfanyl-8-trimethylsilyloct-6-enal

C18H28OSSi — CID 134880522

IUPAC(E)-7-methyl-8-phenylsulfanyl-8-trimethylsilyloct-6-enal
SMILESC/C(=C\CCCCC=O)C(Sc1ccccc1)[Si](C)(C)C
InChIInChI=1S/C18H28OSSi/c1-16(12-8-5-6-11-15-19)18(21(2,3)4)20-17-13-9-7-10-14-17/h7,9-10,12-15,18H,5-6,8,11H2,1-4H3/b16-12+
InChIKeyUUYMOBDAIOLTAY-FOWTUZBSSA-N
MW320.57 g/mol
LogP5.73
Rot. Bonds9

About (E)-7-methyl-8-phenylsulfanyl-8-trimethylsilyloct-6-enal

(E)-7-methyl-8-phenylsulfanyl-8-trimethylsilyloct-6-enal (PubChem CID 134880522) has the molecular formula C18H28OSSi and a molecular weight of 320.57 g/mol. Its IUPAC name is (E)-7-methyl-8-phenylsulfanyl-8-trimethylsilyloct-6-enal.

Molecular Properties

Compound Name(E)-7-methyl-8-phenylsulfanyl-8-trimethylsilyloct-6-enal
PubChem CID134880522
Molecular FormulaC18H28OSSi
Molecular Weight320.57 g/mol
Exact Mass320.16
IUPAC Name(E)-7-methyl-8-phenylsulfanyl-8-trimethylsilyloct-6-enal
SMILESC/C(=C\CCCCC=O)C(Sc1ccccc1)[Si](C)(C)C
InChIInChI=1S/C18H28OSSi/c1-16(12-8-5-6-11-15-19)18(21(2,3)4)20-17-13-9-7-10-14-17/h7,9-10,12-15,18H,5-6,8,11H2,1-4H3/b16-12+
InChIKeyUUYMOBDAIOLTAY-FOWTUZBSSA-N
XLogP5.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.57
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Phenylsulfanyl)octanal
CID 10922545
4-(Phenylthio)butanal
CID 10965127
3-(Phenylsulfanyl)butanal
CID 12920563
5-Phenylsulfanylpentanal
CID 13493457
3,3-Dimethyl-2-phenylsulfanylbutanal
CID 14090313
Phenylthiopentanal
CID 10921416
3,7-Dimethyl-3-phenylsulfanyloct-6-enal
CID 23635312
Propanal, 2-(phenylthio)-
CID 10942811
2-Methyl-3-(phenylsulfanyl)propanal
CID 11073998
(r)-3-(t-Butyldimethylsilanyloxy)butyl phenylsulfide
CID 101617074
5-(4-Fluorophenyl)sulfanyl-6-methylhept-5-enal
CID 89342967
(Phenylthio)butanal
CID 12397152

Frequently Asked Questions

What is the IUPAC name of (E)-7-methyl-8-phenylsulfanyl-8-trimethylsilyloct-6-enal?
The IUPAC name of (E)-7-methyl-8-phenylsulfanyl-8-trimethylsilyloct-6-enal (CID 134880522) is (E)-7-methyl-8-phenylsulfanyl-8-trimethylsilyloct-6-enal.
What is the SMILES notation for (E)-7-methyl-8-phenylsulfanyl-8-trimethylsilyloct-6-enal?
The canonical SMILES for (E)-7-methyl-8-phenylsulfanyl-8-trimethylsilyloct-6-enal is C/C(=C\CCCCC=O)C(Sc1ccccc1)[Si](C)(C)C.
What is the InChIKey of (E)-7-methyl-8-phenylsulfanyl-8-trimethylsilyloct-6-enal?
The InChIKey is UUYMOBDAIOLTAY-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H28OSSi/c1-16(12-8-5-6-11-15-19)18(21(2,3)4)20-17-13-9-7-10-14-17/h7,9-10,12-15,18H,5-6,8,11H2,1-4H3/b16-12+.
What are the key properties of (E)-7-methyl-8-phenylsulfanyl-8-trimethylsilyloct-6-enal?
(E)-7-methyl-8-phenylsulfanyl-8-trimethylsilyloct-6-enal has a molecular weight of 320.57 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-methyl-8-phenylsulfanyl-8-trimethylsilyloct-6-enal is sourced from PubChem (CID 134880522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).