[(E)-3-ethylsulfanyl-4-phenylmethoxybut-3-enyl]-trimethylsilane

C16H26OSSi — CID 134932720

IUPAC[(E)-3-ethylsulfanyl-4-phenylmethoxybut-3-enyl]-trimethylsilane
SMILESCCS/C(=C/OCc1ccccc1)CC[Si](C)(C)C
InChIInChI=1S/C16H26OSSi/c1-5-18-16(11-12-19(2,3)4)14-17-13-15-9-7-6-8-10-15/h6-10,14H,5,11-13H2,1-4H3/b16-14+
InChIKeyCOKYXUAIEMVWBI-JQIJEIRASA-N
MW294.54 g/mol
LogP5.53
Rot. Bonds8

About [(E)-3-ethylsulfanyl-4-phenylmethoxybut-3-enyl]-trimethylsilane

[(E)-3-ethylsulfanyl-4-phenylmethoxybut-3-enyl]-trimethylsilane (PubChem CID 134932720) has the molecular formula C16H26OSSi and a molecular weight of 294.54 g/mol. Its IUPAC name is [(E)-3-ethylsulfanyl-4-phenylmethoxybut-3-enyl]-trimethylsilane.

Molecular Properties

Compound Name[(E)-3-ethylsulfanyl-4-phenylmethoxybut-3-enyl]-trimethylsilane
PubChem CID134932720
Molecular FormulaC16H26OSSi
Molecular Weight294.54 g/mol
Exact Mass294.15
IUPAC Name[(E)-3-ethylsulfanyl-4-phenylmethoxybut-3-enyl]-trimethylsilane
SMILESCCS/C(=C/OCc1ccccc1)CC[Si](C)(C)C
InChIInChI=1S/C16H26OSSi/c1-5-18-16(11-12-19(2,3)4)14-17-13-15-9-7-6-8-10-15/h6-10,14H,5,11-13H2,1-4H3/b16-14+
InChIKeyCOKYXUAIEMVWBI-JQIJEIRASA-N
XLogP5.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.54
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-ethylsulfanyl-4-phenylmethoxybut-3-enyl]-trimethylsilane?
The IUPAC name of [(E)-3-ethylsulfanyl-4-phenylmethoxybut-3-enyl]-trimethylsilane (CID 134932720) is [(E)-3-ethylsulfanyl-4-phenylmethoxybut-3-enyl]-trimethylsilane.
What is the SMILES notation for [(E)-3-ethylsulfanyl-4-phenylmethoxybut-3-enyl]-trimethylsilane?
The canonical SMILES for [(E)-3-ethylsulfanyl-4-phenylmethoxybut-3-enyl]-trimethylsilane is CCS/C(=C/OCc1ccccc1)CC[Si](C)(C)C.
What is the InChIKey of [(E)-3-ethylsulfanyl-4-phenylmethoxybut-3-enyl]-trimethylsilane?
The InChIKey is COKYXUAIEMVWBI-JQIJEIRASA-N. The full InChI is InChI=1S/C16H26OSSi/c1-5-18-16(11-12-19(2,3)4)14-17-13-15-9-7-6-8-10-15/h6-10,14H,5,11-13H2,1-4H3/b16-14+.
What are the key properties of [(E)-3-ethylsulfanyl-4-phenylmethoxybut-3-enyl]-trimethylsilane?
[(E)-3-ethylsulfanyl-4-phenylmethoxybut-3-enyl]-trimethylsilane has a molecular weight of 294.54 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-ethylsulfanyl-4-phenylmethoxybut-3-enyl]-trimethylsilane is sourced from PubChem (CID 134932720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).