4-Phenoxybutylsulfanylmethyl(diphenyl)silane
PubChem CID
171394327
Structure
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
Chemical Structure Depiction
4-phenoxybutylsulfanylmethyl(diphenyl)silane
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
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)
BCOWBZFFNHRZNF-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
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)
C23H26OSSi
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
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)
Accession ID
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
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
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- MassBank Europe(((4-Phenoxybutyl)thio)methyl)diphenylsilanehttps://massbank.eu/MassBank/Result.jsp?inchikey=BCOWBZFFNHRZNF-UHFFFAOYSA-N
- PubChem
CONTENTS