tert-butyl-[(4R)-4-(methoxymethoxy)-13-phenylsulfanyltridecoxy]-dimethylsilane

C27H50O3SSi — CID 10254694

IUPACtert-butyl-[(4R)-4-(methoxymethoxy)-13-phenylsulfanyltridecoxy]-dimethylsilane
SMILESCOCO[C@H](CCCCCCCCCSc1ccccc1)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O3SSi/c1-27(2,3)32(5,6)30-22-17-19-25(29-24-28-4)18-13-10-8-7-9-11-16-23-31-26-20-14-12-15-21-26/h12,14-15,20-21,25H,7-11,13,16-19,22-24H2,1-6H3/t25-/m1/s1
InChIKeyFWNQLPQXEYFVBN-RUZDIDTESA-N
MW482.85 g/mol
LogP8.69
Rot. Bonds19

About tert-butyl-[(4R)-4-(methoxymethoxy)-13-phenylsulfanyltridecoxy]-dimethylsilane

tert-butyl-[(4R)-4-(methoxymethoxy)-13-phenylsulfanyltridecoxy]-dimethylsilane (PubChem CID 10254694) has the molecular formula C27H50O3SSi and a molecular weight of 482.85 g/mol. Its IUPAC name is tert-butyl-[(4R)-4-(methoxymethoxy)-13-phenylsulfanyltridecoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(4R)-4-(methoxymethoxy)-13-phenylsulfanyltridecoxy]-dimethylsilane
PubChem CID10254694
Molecular FormulaC27H50O3SSi
Molecular Weight482.85 g/mol
Exact Mass482.32
IUPAC Nametert-butyl-[(4R)-4-(methoxymethoxy)-13-phenylsulfanyltridecoxy]-dimethylsilane
SMILESCOCO[C@H](CCCCCCCCCSc1ccccc1)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O3SSi/c1-27(2,3)32(5,6)30-22-17-19-25(29-24-28-4)18-13-10-8-7-9-11-16-23-31-26-20-14-12-15-21-26/h12,14-15,20-21,25H,7-11,13,16-19,22-24H2,1-6H3/t25-/m1/s1
InChIKeyFWNQLPQXEYFVBN-RUZDIDTESA-N
XLogP8.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.85
LogP ≤ 58.69
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane
CID 10042669
(2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 10471396
[(3aR,4S,6S,7S,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 11304434
[(4S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane
CID 11338853
5-(Methoxymethoxy)undec-1-en-2-ylsulfanylbenzene
CID 14172398
1,1-Bis(phenylsulfanyl)undecan-3-yloxy-dimethyl-propylsilane
CID 134877975
tert-butyl-dimethyl-[(3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl]oxysilane
CID 135022716
tert-butyl-[(3R,4R,6R)-3-[(2R,5R,6S)-5-(methoxymethoxy)-6-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]sulfanyl-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-dimethylsilane
CID 135022781
(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylhexadecan-3-ol
CID 57275408
Trimethyl(1-phenylsulfanyloctan-2-yloxy)silane
CID 139666777
[(2R)-2-[4-(benzenesulfonyl)butoxymethoxy]propoxy]-tert-butyl-dimethylsilane
CID 140958354
1-Methoxy-1-(1-phenylsulfanylpropan-2-ylperoxy)cyclododecane
CID 143180569

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4R)-4-(methoxymethoxy)-13-phenylsulfanyltridecoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(4R)-4-(methoxymethoxy)-13-phenylsulfanyltridecoxy]-dimethylsilane (CID 10254694) is tert-butyl-[(4R)-4-(methoxymethoxy)-13-phenylsulfanyltridecoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(4R)-4-(methoxymethoxy)-13-phenylsulfanyltridecoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(4R)-4-(methoxymethoxy)-13-phenylsulfanyltridecoxy]-dimethylsilane is COCO[C@H](CCCCCCCCCSc1ccccc1)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(4R)-4-(methoxymethoxy)-13-phenylsulfanyltridecoxy]-dimethylsilane?
The InChIKey is FWNQLPQXEYFVBN-RUZDIDTESA-N. The full InChI is InChI=1S/C27H50O3SSi/c1-27(2,3)32(5,6)30-22-17-19-25(29-24-28-4)18-13-10-8-7-9-11-16-23-31-26-20-14-12-15-21-26/h12,14-15,20-21,25H,7-11,13,16-19,22-24H2,1-6H3/t25-/m1/s1.
What are the key properties of tert-butyl-[(4R)-4-(methoxymethoxy)-13-phenylsulfanyltridecoxy]-dimethylsilane?
tert-butyl-[(4R)-4-(methoxymethoxy)-13-phenylsulfanyltridecoxy]-dimethylsilane has a molecular weight of 482.85 g/mol, XLogP of 8.69, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4R)-4-(methoxymethoxy)-13-phenylsulfanyltridecoxy]-dimethylsilane is sourced from PubChem (CID 10254694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).