4-phenylsulfanyl-6-trimethylsilylhex-5-ynal

C15H20OSSi — CID 138964382

IUPAC4-phenylsulfanyl-6-trimethylsilylhex-5-ynal
SMILESC[Si](C)(C)C#CC(CCC=O)Sc1ccccc1
InChIInChI=1S/C15H20OSSi/c1-18(2,3)13-11-15(10-7-12-16)17-14-8-5-4-6-9-14/h4-6,8-9,12,15H,7,10H2,1-3H3
InChIKeyNUTXMCJCCNIUHU-UHFFFAOYSA-N
MW276.48 g/mol
LogP4.01
Rot. Bonds5

About 4-phenylsulfanyl-6-trimethylsilylhex-5-ynal

4-phenylsulfanyl-6-trimethylsilylhex-5-ynal (PubChem CID 138964382) has the molecular formula C15H20OSSi and a molecular weight of 276.48 g/mol. Its IUPAC name is 4-phenylsulfanyl-6-trimethylsilylhex-5-ynal.

Molecular Properties

Compound Name4-phenylsulfanyl-6-trimethylsilylhex-5-ynal
PubChem CID138964382
Molecular FormulaC15H20OSSi
Molecular Weight276.48 g/mol
Exact Mass276.10
IUPAC Name4-phenylsulfanyl-6-trimethylsilylhex-5-ynal
SMILESC[Si](C)(C)C#CC(CCC=O)Sc1ccccc1
InChIInChI=1S/C15H20OSSi/c1-18(2,3)13-11-15(10-7-12-16)17-14-8-5-4-6-9-14/h4-6,8-9,12,15H,7,10H2,1-3H3
InChIKeyNUTXMCJCCNIUHU-UHFFFAOYSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.48
LogP ≤ 54.01
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-6-trimethylsilylhex-5-ynal?
The IUPAC name of 4-phenylsulfanyl-6-trimethylsilylhex-5-ynal (CID 138964382) is 4-phenylsulfanyl-6-trimethylsilylhex-5-ynal.
What is the SMILES notation for 4-phenylsulfanyl-6-trimethylsilylhex-5-ynal?
The canonical SMILES for 4-phenylsulfanyl-6-trimethylsilylhex-5-ynal is C[Si](C)(C)C#CC(CCC=O)Sc1ccccc1.
What is the InChIKey of 4-phenylsulfanyl-6-trimethylsilylhex-5-ynal?
The InChIKey is NUTXMCJCCNIUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OSSi/c1-18(2,3)13-11-15(10-7-12-16)17-14-8-5-4-6-9-14/h4-6,8-9,12,15H,7,10H2,1-3H3.
What are the key properties of 4-phenylsulfanyl-6-trimethylsilylhex-5-ynal?
4-phenylsulfanyl-6-trimethylsilylhex-5-ynal has a molecular weight of 276.48 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-6-trimethylsilylhex-5-ynal is sourced from PubChem (CID 138964382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).