triethyl-[(2S,3S)-1-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2-triethylsilyloxyicosan-3-yl]oxysilane

C41H78O3SSi2 — CID 11721767

IUPACtriethyl-[(2S,3S)-1-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2-triethylsilyloxyicosan-3-yl]oxysilane
SMILESCCCCCCCCCCCCCCCCC[C@H](O[Si](CC)(CC)CC)[C@H](C[C@H]1O[C@@H]1CSc1ccccc1)O[Si](CC)(CC)CC
InChIInChI=1S/C41H78O3SSi2/c1-8-15-16-17-18-19-20-21-22-23-24-25-26-27-31-34-38(43-46(9-2,10-3)11-4)40(44-47(12-5,13-6)14-7)35-39-41(42-39)36-45-37-32-29-28-30-33-37/h28-30,32-33,38-41H,8-27,31,34-36H2,1-7H3/t38-,39+,40-,41+/m0/s1
InChIKeyWICVGPOJFHMZFP-AANMMBORSA-N
MW707.31 g/mol
LogP13.98
Rot. Bonds32

About triethyl-[(2S,3S)-1-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2-triethylsilyloxyicosan-3-yl]oxysilane

triethyl-[(2S,3S)-1-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2-triethylsilyloxyicosan-3-yl]oxysilane (PubChem CID 11721767) has the molecular formula C41H78O3SSi2 and a molecular weight of 707.31 g/mol. Its IUPAC name is triethyl-[(2S,3S)-1-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2-triethylsilyloxyicosan-3-yl]oxysilane.

Molecular Properties

Compound Nametriethyl-[(2S,3S)-1-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2-triethylsilyloxyicosan-3-yl]oxysilane
PubChem CID11721767
Molecular FormulaC41H78O3SSi2
Molecular Weight707.31 g/mol
Exact Mass706.52
IUPAC Nametriethyl-[(2S,3S)-1-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2-triethylsilyloxyicosan-3-yl]oxysilane
SMILESCCCCCCCCCCCCCCCCC[C@H](O[Si](CC)(CC)CC)[C@H](C[C@H]1O[C@@H]1CSc1ccccc1)O[Si](CC)(CC)CC
InChIInChI=1S/C41H78O3SSi2/c1-8-15-16-17-18-19-20-21-22-23-24-25-26-27-31-34-38(43-46(9-2,10-3)11-4)40(44-47(12-5,13-6)14-7)35-39-41(42-39)36-45-37-32-29-28-30-33-37/h28-30,32-33,38-41H,8-27,31,34-36H2,1-7H3/t38-,39+,40-,41+/m0/s1
InChIKeyWICVGPOJFHMZFP-AANMMBORSA-N
XLogP13.98
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.31
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3-(phenylsulfanylmethyl)oxirane
CID 135050582
(4R,5S)-4-hexyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3,2-dioxaborolane
CID 100946593
(3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one
CID 56998700
benzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate
CID 11337930
1-phenylsulfanylundecan-2-ol
CID 65142065
2-nitrooctylsulfanylbenzene
CID 54262979
octadec-2-enylsulfanylbenzene
CID 54280562
nickel;octylsulfanylbenzene
CID 157277722
(1R)-1-phenyloctan-1-ol
CID 12794259
pentadecan-3-ylsulfanylbenzene
CID 22237783
2-pentoxyethylsulfanylbenzene
CID 79403621
1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236

Frequently Asked Questions

What is the IUPAC name of triethyl-[(2S,3S)-1-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2-triethylsilyloxyicosan-3-yl]oxysilane?
The IUPAC name of triethyl-[(2S,3S)-1-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2-triethylsilyloxyicosan-3-yl]oxysilane (CID 11721767) is triethyl-[(2S,3S)-1-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2-triethylsilyloxyicosan-3-yl]oxysilane.
What is the SMILES notation for triethyl-[(2S,3S)-1-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2-triethylsilyloxyicosan-3-yl]oxysilane?
The canonical SMILES for triethyl-[(2S,3S)-1-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2-triethylsilyloxyicosan-3-yl]oxysilane is CCCCCCCCCCCCCCCCC[C@H](O[Si](CC)(CC)CC)[C@H](C[C@H]1O[C@@H]1CSc1ccccc1)O[Si](CC)(CC)CC.
What is the InChIKey of triethyl-[(2S,3S)-1-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2-triethylsilyloxyicosan-3-yl]oxysilane?
The InChIKey is WICVGPOJFHMZFP-AANMMBORSA-N. The full InChI is InChI=1S/C41H78O3SSi2/c1-8-15-16-17-18-19-20-21-22-23-24-25-26-27-31-34-38(43-46(9-2,10-3)11-4)40(44-47(12-5,13-6)14-7)35-39-41(42-39)36-45-37-32-29-28-30-33-37/h28-30,32-33,38-41H,8-27,31,34-36H2,1-7H3/t38-,39+,40-,41+/m0/s1.
What are the key properties of triethyl-[(2S,3S)-1-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2-triethylsilyloxyicosan-3-yl]oxysilane?
triethyl-[(2S,3S)-1-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2-triethylsilyloxyicosan-3-yl]oxysilane has a molecular weight of 707.31 g/mol, XLogP of 13.98, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[(2S,3S)-1-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2-triethylsilyloxyicosan-3-yl]oxysilane is sourced from PubChem (CID 11721767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).