[(5R)-14-(3-bromopropylsulfanyl)tetradec-6-yn-5-yl]oxy-tert-butyl-dimethylsilane

C23H45BrOSSi — CID 87948201

IUPAC[(5R)-14-(3-bromopropylsulfanyl)tetradec-6-yn-5-yl]oxy-tert-butyl-dimethylsilane
SMILESCCCC[C@H](C#CCCCCCCCSCCCBr)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H45BrOSSi/c1-7-8-17-22(25-27(5,6)23(2,3)4)18-14-12-10-9-11-13-15-20-26-21-16-19-24/h22H,7-13,15-17,19-21H2,1-6H3/t22-/m1/s1
InChIKeyJZCGFTGKASNKKV-JOCHJYFZSA-N
MW477.67 g/mol
LogP8.43
Rot. Bonds15

About [(5R)-14-(3-bromopropylsulfanyl)tetradec-6-yn-5-yl]oxy-tert-butyl-dimethylsilane

[(5R)-14-(3-bromopropylsulfanyl)tetradec-6-yn-5-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 87948201) has the molecular formula C23H45BrOSSi and a molecular weight of 477.67 g/mol. Its IUPAC name is [(5R)-14-(3-bromopropylsulfanyl)tetradec-6-yn-5-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(5R)-14-(3-bromopropylsulfanyl)tetradec-6-yn-5-yl]oxy-tert-butyl-dimethylsilane
PubChem CID87948201
Molecular FormulaC23H45BrOSSi
Molecular Weight477.67 g/mol
Exact Mass476.21
IUPAC Name[(5R)-14-(3-bromopropylsulfanyl)tetradec-6-yn-5-yl]oxy-tert-butyl-dimethylsilane
SMILESCCCC[C@H](C#CCCCCCCCSCCCBr)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H45BrOSSi/c1-7-8-17-22(25-27(5,6)23(2,3)4)18-14-12-10-9-11-13-15-20-26-21-16-19-24/h22H,7-13,15-17,19-21H2,1-6H3/t22-/m1/s1
InChIKeyJZCGFTGKASNKKV-JOCHJYFZSA-N
XLogP8.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-19-bromononadec-6-yn-5-yl]oxy-tert-butyl-dimethylsilane
CID 87948326
[(5R)-20-bromoicosa-6,15-diyn-5-yl]oxy-tert-butyl-dimethylsilane
CID 87979821
tert-butyl-[(4S)-dec-5-yn-4-yl]oxy-dimethylsilane
CID 154722512
tert-butyl-[(11R)-henicosa-6,9-diyn-11-yl]oxy-dimethylsilane
CID 71377830
1-(4-bromophenyl)non-3-yn-2-yloxy-tert-butyl-dimethylsilane
CID 19869767
tert-butyl-[(10S)-henicos-7-yn-10-yl]oxy-dimethylsilane
CID 156597203
CID 11966927
CID 11966927
2-[tert-butyl(dimethyl)silyl]oxytetradeca-6,12-diynenitrile
CID 135071982
1-bromo-8-hexylsulfanyloctane
CID 19830738
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(8-octylsulfanyloctoxy)propan-1-ol
CID 162458935
tert-butyl-dimethyl-[(E)-undec-3-en-5-yn-2-yl]oxysilane
CID 102072944
[(2R)-7-bromoheptan-2-yl]oxy-tert-butyl-dimethylsilane
CID 11023281

Frequently Asked Questions

What is the IUPAC name of [(5R)-14-(3-bromopropylsulfanyl)tetradec-6-yn-5-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(5R)-14-(3-bromopropylsulfanyl)tetradec-6-yn-5-yl]oxy-tert-butyl-dimethylsilane (CID 87948201) is [(5R)-14-(3-bromopropylsulfanyl)tetradec-6-yn-5-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(5R)-14-(3-bromopropylsulfanyl)tetradec-6-yn-5-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(5R)-14-(3-bromopropylsulfanyl)tetradec-6-yn-5-yl]oxy-tert-butyl-dimethylsilane is CCCC[C@H](C#CCCCCCCCSCCCBr)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(5R)-14-(3-bromopropylsulfanyl)tetradec-6-yn-5-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is JZCGFTGKASNKKV-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H45BrOSSi/c1-7-8-17-22(25-27(5,6)23(2,3)4)18-14-12-10-9-11-13-15-20-26-21-16-19-24/h22H,7-13,15-17,19-21H2,1-6H3/t22-/m1/s1.
What are the key properties of [(5R)-14-(3-bromopropylsulfanyl)tetradec-6-yn-5-yl]oxy-tert-butyl-dimethylsilane?
[(5R)-14-(3-bromopropylsulfanyl)tetradec-6-yn-5-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 477.67 g/mol, XLogP of 8.43, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-14-(3-bromopropylsulfanyl)tetradec-6-yn-5-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 87948201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).