4,4-bis(phenylsulfanyl)butoxy-tert-butyl-dimethylsilane

C22H32OS2Si — CID 25016402

IUPAC4,4-bis(phenylsulfanyl)butoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCCC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C22H32OS2Si/c1-22(2,3)26(4,5)23-18-12-17-21(24-19-13-8-6-9-14-19)25-20-15-10-7-11-16-20/h6-11,13-16,21H,12,17-18H2,1-5H3
InChIKeyIBASQPLJCAPVOO-UHFFFAOYSA-N
MW404.72 g/mol
LogP7.70
Rot. Bonds9

About 4,4-bis(phenylsulfanyl)butoxy-tert-butyl-dimethylsilane

4,4-bis(phenylsulfanyl)butoxy-tert-butyl-dimethylsilane (PubChem CID 25016402) has the molecular formula C22H32OS2Si and a molecular weight of 404.72 g/mol. Its IUPAC name is 4,4-bis(phenylsulfanyl)butoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name4,4-bis(phenylsulfanyl)butoxy-tert-butyl-dimethylsilane
PubChem CID25016402
Molecular FormulaC22H32OS2Si
Molecular Weight404.72 g/mol
Exact Mass404.17
IUPAC Name4,4-bis(phenylsulfanyl)butoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCCC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C22H32OS2Si/c1-22(2,3)26(4,5)23-18-12-17-21(24-19-13-8-6-9-14-19)25-20-15-10-7-11-16-20/h6-11,13-16,21H,12,17-18H2,1-5H3
InChIKeyIBASQPLJCAPVOO-UHFFFAOYSA-N
XLogP7.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.72
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Silane, trimethyl[2-(phenylthio)ethoxy]-
CID 553448
Trimethyl-[3-methyl-1,1-bis(phenylsulfanyl)butyl]silane
CID 13866121
Trimethyl[2-methylidene-4,4-bis(phenylsulfanyl)butyl]silane
CID 15855736
Tert-butyl-(4-methyl-5-pentylsulfanylpentoxy)-diphenylsilane
CID 168266633
Triethoxy(2-phenylsulfanylethyl)silane
CID 13932527
3-(t-Butyldi-methylsiloxy)-1-butenyl phenyl sulfide
CID 67779864
(r)-3-(t-Butyldimethylsilanyloxy)butyl phenylsulfide
CID 101617074
Triethoxy(3-phenylsulfanylpropyl)silane
CID 151300368
Trimethyl(1,1,5-tris(phenylthio)pentyl)silane
CID 361781
(E)-1-(t-BUTYLDIPHENYLSILYLOXY)-7-(1,3-DITHIA-2-CYCLOHEXYL)-6-FLUORO-5-HEPTENE
CID 18652647
tert-butyl-[(Z)-7-(1,3-dithian-2-yl)-6-fluorohept-5-enoxy]-diphenylsilane
CID 19752496
1-(t-Butyldiphenylsilyloxy)-7-(1,3-dithia-2-cyclohexyl)-6-fluoro-5-heptene
CID 53748011

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(phenylsulfanyl)butoxy-tert-butyl-dimethylsilane?
The IUPAC name of 4,4-bis(phenylsulfanyl)butoxy-tert-butyl-dimethylsilane (CID 25016402) is 4,4-bis(phenylsulfanyl)butoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 4,4-bis(phenylsulfanyl)butoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 4,4-bis(phenylsulfanyl)butoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OCCCC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 4,4-bis(phenylsulfanyl)butoxy-tert-butyl-dimethylsilane?
The InChIKey is IBASQPLJCAPVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32OS2Si/c1-22(2,3)26(4,5)23-18-12-17-21(24-19-13-8-6-9-14-19)25-20-15-10-7-11-16-20/h6-11,13-16,21H,12,17-18H2,1-5H3.
What are the key properties of 4,4-bis(phenylsulfanyl)butoxy-tert-butyl-dimethylsilane?
4,4-bis(phenylsulfanyl)butoxy-tert-butyl-dimethylsilane has a molecular weight of 404.72 g/mol, XLogP of 7.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(phenylsulfanyl)butoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 25016402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).