tert-butyl-dimethyl-[(E)-8-[[2-(4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]oct-4-enoxy]silane

C33H48O2SSi — CID 154601598

IUPACtert-butyl-dimethyl-[(E)-8-[[2-(4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]oct-4-enoxy]silane
SMILESCCCCCc1ccc(-c2cc3ccc(SCCC/C=C/CCCO[Si](C)(C)C(C)(C)C)cc3o2)cc1
InChIInChI=1S/C33H48O2SSi/c1-7-8-13-16-27-17-19-28(20-18-27)31-25-29-21-22-30(26-32(29)35-31)36-24-15-12-10-9-11-14-23-34-37(5,6)33(2,3)4/h9-10,17-22,25-26H,7-8,11-16,23-24H2,1-6H3/b10-9+
InChIKeyLRAVWNBSQMKDSR-MDZDMXLPSA-N
MW536.90 g/mol
LogP11.06
Rot. Bonds15

About tert-butyl-dimethyl-[(E)-8-[[2-(4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]oct-4-enoxy]silane

tert-butyl-dimethyl-[(E)-8-[[2-(4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]oct-4-enoxy]silane (PubChem CID 154601598) has the molecular formula C33H48O2SSi and a molecular weight of 536.90 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(E)-8-[[2-(4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]oct-4-enoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(E)-8-[[2-(4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]oct-4-enoxy]silane
PubChem CID154601598
Molecular FormulaC33H48O2SSi
Molecular Weight536.90 g/mol
Exact Mass536.31
IUPAC Nametert-butyl-dimethyl-[(E)-8-[[2-(4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]oct-4-enoxy]silane
SMILESCCCCCc1ccc(-c2cc3ccc(SCCC/C=C/CCCO[Si](C)(C)C(C)(C)C)cc3o2)cc1
InChIInChI=1S/C33H48O2SSi/c1-7-8-13-16-27-17-19-28(20-18-27)31-25-29-21-22-30(26-32(29)35-31)36-24-15-12-10-9-11-14-23-34-37(5,6)33(2,3)4/h9-10,17-22,25-26H,7-8,11-16,23-24H2,1-6H3/b10-9+
InChIKeyLRAVWNBSQMKDSR-MDZDMXLPSA-N
XLogP11.06
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.90
LogP ≤ 511.06
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[(4E)-octa-4,7-dienyl]sulfanyl-2-(4-pentylphenyl)-1-benzofuran
CID 154601606
tert-butyl-dimethyl-[(E)-8-(2-phenyl-1-benzofuran-6-yl)oct-4-enoxy]silane
CID 154601605
1-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410843
6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 156674973
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate
CID 146390704
tert-butyl-dimethyl-[(Z)-tetracos-15-enoxy]silane
CID 6430267
tert-butyl-[(Z)-icos-5-enoxy]-dimethylsilane
CID 6430269
2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran
CID 155265744
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate
CID 146390995
7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one
CID 126596678
1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol
CID 153139364

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(E)-8-[[2-(4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]oct-4-enoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(E)-8-[[2-(4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]oct-4-enoxy]silane (CID 154601598) is tert-butyl-dimethyl-[(E)-8-[[2-(4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]oct-4-enoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(E)-8-[[2-(4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]oct-4-enoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(E)-8-[[2-(4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]oct-4-enoxy]silane is CCCCCc1ccc(-c2cc3ccc(SCCC/C=C/CCCO[Si](C)(C)C(C)(C)C)cc3o2)cc1.
What is the InChIKey of tert-butyl-dimethyl-[(E)-8-[[2-(4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]oct-4-enoxy]silane?
The InChIKey is LRAVWNBSQMKDSR-MDZDMXLPSA-N. The full InChI is InChI=1S/C33H48O2SSi/c1-7-8-13-16-27-17-19-28(20-18-27)31-25-29-21-22-30(26-32(29)35-31)36-24-15-12-10-9-11-14-23-34-37(5,6)33(2,3)4/h9-10,17-22,25-26H,7-8,11-16,23-24H2,1-6H3/b10-9+.
What are the key properties of tert-butyl-dimethyl-[(E)-8-[[2-(4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]oct-4-enoxy]silane?
tert-butyl-dimethyl-[(E)-8-[[2-(4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]oct-4-enoxy]silane has a molecular weight of 536.90 g/mol, XLogP of 11.06, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(E)-8-[[2-(4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]oct-4-enoxy]silane is sourced from PubChem (CID 154601598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).