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4-Phenoxybutylsulfanylmethyl(diphenyl)silane

PubChem CID
171394327
Structure
4-Phenoxybutylsulfanylmethyl(diphenyl)silane_small.png
4-Phenoxybutylsulfanylmethyl(diphenyl)silane_3D_Structure.png
Molecular Formula
Molecular Weight
378.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2024-06-12
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-Phenoxybutylsulfanylmethyl(diphenyl)silane.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-phenoxybutylsulfanylmethyl(diphenyl)silane
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C23H26OSSi/c1-4-12-21(13-5-1)24-18-10-11-19-25-20-26(22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-9,12-17,26H,10-11,18-20H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

BCOWBZFFNHRZNF-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1=CC=C(C=C1)OCCCCSC[SiH](C2=CC=CC=C2)C3=CC=CC=C3
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C23H26OSSi
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
378.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
378.14736316 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
378.14736316 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
34.5Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
328
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

Authors
Eiyu Imai, Molecular Structure Characterization Unit, RIKEN, Japan
Instrument
JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Santa Clara, CA, USA) gas chromatograph.
Instrument Type
GC-EI-TOF
MS Level
MS
Ionization Mode
POSITIVE
Ionization
EI
Column Name
HP-5 19091J-413 USD364547H (Agilent, Wilmington, USA) with the length 30.0 m, I.D. 0.32 mm, and thickness 0.25 micrometer.
Retention Time
13.40 min
Top 5 Peaks

183.065 999

285.114 645

105.017 366

197.079 337

181.049 285

Thumbnail
Thumbnail
License
CC BY
Reference
Yong Luo, Huai-Long Teng, Can Xue, Masayoshi Nishiura, and Zhaomin Hou; ACS Catal. 2018, 8, 8027−8032. doi:10.1021/acscatal.8b02405

6 Literature

6.1 Consolidated References

7 Information Sources

CONTENTS