[3-benzyl-4,4-bis(phenylsulfanyl)butoxy]-triphenylsilane

C41H38OS2Si — CID 86034066

IUPAC[3-benzyl-4,4-bis(phenylsulfanyl)butoxy]-triphenylsilane
SMILESc1ccc(CC(CCO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)C(Sc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C41H38OS2Si/c1-7-19-34(20-8-1)33-35(41(43-36-21-9-2-10-22-36)44-37-23-11-3-12-24-37)31-32-42-45(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-30,35,41H,31-33H2
InChIKeyKSINCBBCDRMZMD-UHFFFAOYSA-N
MW638.97 g/mol
LogP8.83
Rot. Bonds14

About [3-benzyl-4,4-bis(phenylsulfanyl)butoxy]-triphenylsilane

[3-benzyl-4,4-bis(phenylsulfanyl)butoxy]-triphenylsilane (PubChem CID 86034066) has the molecular formula C41H38OS2Si and a molecular weight of 638.97 g/mol. Its IUPAC name is [3-benzyl-4,4-bis(phenylsulfanyl)butoxy]-triphenylsilane.

Molecular Properties

Compound Name[3-benzyl-4,4-bis(phenylsulfanyl)butoxy]-triphenylsilane
PubChem CID86034066
Molecular FormulaC41H38OS2Si
Molecular Weight638.97 g/mol
Exact Mass638.21
IUPAC Name[3-benzyl-4,4-bis(phenylsulfanyl)butoxy]-triphenylsilane
SMILESc1ccc(CC(CCO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)C(Sc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C41H38OS2Si/c1-7-19-34(20-8-1)33-35(41(43-36-21-9-2-10-22-36)44-37-23-11-3-12-24-37)31-32-42-45(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-30,35,41H,31-33H2
InChIKeyKSINCBBCDRMZMD-UHFFFAOYSA-N
XLogP8.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.97
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-Bis(phenylsulfanyl)ethyl-dimethyl-(1-phenylhex-5-en-3-yloxy)silane
CID 10719457
Trimethyl-[2-[phenyl(phenylsulfanyl)methyl]hexoxy]silane
CID 14961450
(2-Benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene
CID 86034056
[3-(2-Benzylpent-4-enoxy)-1-phenylsulfanylpropyl]sulfanylbenzene
CID 101053808
tert-butyl-diphenyl-[(E,1R)-1-phenyl-5-phenylsulfanylhex-3-enoxy]silane
CID 101917497
2-[(1R,4aS,8aR)-8-methyl-1-phenylsulfanyl-2,5,6,8a-tetrahydro-1H-naphthalen-4a-yl]ethoxy-tert-butyl-diphenylsilane
CID 134837527
Tert-butyl-dimethyl-(4-phenyl-4-phenylsulfanylbutoxy)silane
CID 135030321
tert-butyl-[(E)-4-methyl-1-phenyl-3-phenylsulfanylhex-4-enoxy]-diphenylsilane
CID 135049507
trimethyl-[(2R)-2-[(S)-phenyl(phenylsulfanyl)methyl]hexoxy]silane
CID 135050526
Tert-butyl-[4-(4-fluorophenyl)sulfonyl-5-phenylpentoxy]-diphenylsilane
CID 10578797
(2S,3S)-3-methyl-6-phenyl-2,4,4-tris(phenylsulfanyl)hexan-1-ol
CID 10369305
Tert-butyl-diphenyl-[5-[2-(4-phenylphenyl)-1,3-dithian-2-yl]pentoxy]silane
CID 57801060

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-4,4-bis(phenylsulfanyl)butoxy]-triphenylsilane?
The IUPAC name of [3-benzyl-4,4-bis(phenylsulfanyl)butoxy]-triphenylsilane (CID 86034066) is [3-benzyl-4,4-bis(phenylsulfanyl)butoxy]-triphenylsilane.
What is the SMILES notation for [3-benzyl-4,4-bis(phenylsulfanyl)butoxy]-triphenylsilane?
The canonical SMILES for [3-benzyl-4,4-bis(phenylsulfanyl)butoxy]-triphenylsilane is c1ccc(CC(CCO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)C(Sc2ccccc2)Sc2ccccc2)cc1.
What is the InChIKey of [3-benzyl-4,4-bis(phenylsulfanyl)butoxy]-triphenylsilane?
The InChIKey is KSINCBBCDRMZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38OS2Si/c1-7-19-34(20-8-1)33-35(41(43-36-21-9-2-10-22-36)44-37-23-11-3-12-24-37)31-32-42-45(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-30,35,41H,31-33H2.
What are the key properties of [3-benzyl-4,4-bis(phenylsulfanyl)butoxy]-triphenylsilane?
[3-benzyl-4,4-bis(phenylsulfanyl)butoxy]-triphenylsilane has a molecular weight of 638.97 g/mol, XLogP of 8.83, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-4,4-bis(phenylsulfanyl)butoxy]-triphenylsilane is sourced from PubChem (CID 86034066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).