tert-butyl-[4-(3-cyclopentylsulfanylphenyl)butoxy]-diphenylsilane

C31H40OSSi — CID 69384064

IUPACtert-butyl-[4-(3-cyclopentylsulfanylphenyl)butoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCCCCc1cccc(SC2CCCC2)c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H40OSSi/c1-31(2,3)34(29-20-6-4-7-21-29,30-22-8-5-9-23-30)32-24-13-12-15-26-16-14-19-28(25-26)33-27-17-10-11-18-27/h4-9,14,16,19-23,25,27H,10-13,15,17-18,24H2,1-3H3
InChIKeyLHWXMVOOXMLUPN-UHFFFAOYSA-N
MW488.81 g/mol
LogP7.62
Rot. Bonds10

About tert-butyl-[4-(3-cyclopentylsulfanylphenyl)butoxy]-diphenylsilane

tert-butyl-[4-(3-cyclopentylsulfanylphenyl)butoxy]-diphenylsilane (PubChem CID 69384064) has the molecular formula C31H40OSSi and a molecular weight of 488.81 g/mol. Its IUPAC name is tert-butyl-[4-(3-cyclopentylsulfanylphenyl)butoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[4-(3-cyclopentylsulfanylphenyl)butoxy]-diphenylsilane
PubChem CID69384064
Molecular FormulaC31H40OSSi
Molecular Weight488.81 g/mol
Exact Mass488.26
IUPAC Nametert-butyl-[4-(3-cyclopentylsulfanylphenyl)butoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCCCCc1cccc(SC2CCCC2)c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H40OSSi/c1-31(2,3)34(29-20-6-4-7-21-29,30-22-8-5-9-23-30)32-24-13-12-15-26-16-14-19-28(25-26)33-27-17-10-11-18-27/h4-9,14,16,19-23,25,27H,10-13,15,17-18,24H2,1-3H3
InChIKeyLHWXMVOOXMLUPN-UHFFFAOYSA-N
XLogP7.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.81
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-(3-cyclopentylsulfanylphenyl)butoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[4-(3-cyclopentylsulfanylphenyl)butoxy]-diphenylsilane (CID 69384064) is tert-butyl-[4-(3-cyclopentylsulfanylphenyl)butoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[4-(3-cyclopentylsulfanylphenyl)butoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[4-(3-cyclopentylsulfanylphenyl)butoxy]-diphenylsilane is CC(C)(C)[Si](OCCCCc1cccc(SC2CCCC2)c1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-[4-(3-cyclopentylsulfanylphenyl)butoxy]-diphenylsilane?
The InChIKey is LHWXMVOOXMLUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40OSSi/c1-31(2,3)34(29-20-6-4-7-21-29,30-22-8-5-9-23-30)32-24-13-12-15-26-16-14-19-28(25-26)33-27-17-10-11-18-27/h4-9,14,16,19-23,25,27H,10-13,15,17-18,24H2,1-3H3.
What are the key properties of tert-butyl-[4-(3-cyclopentylsulfanylphenyl)butoxy]-diphenylsilane?
tert-butyl-[4-(3-cyclopentylsulfanylphenyl)butoxy]-diphenylsilane has a molecular weight of 488.81 g/mol, XLogP of 7.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-(3-cyclopentylsulfanylphenyl)butoxy]-diphenylsilane is sourced from PubChem (CID 69384064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).