methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane

C21H30O3SSi — CID 161259126

IUPACmethyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane
SMILESCOC(=O)CC(C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.S
InChIInChI=1S/C21H28O3Si.H2S/c1-17(16-20(22)23-5)24-25(21(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,16H2,1-5H3;1H2
InChIKeyVCHZPAMVIKSWDL-UHFFFAOYSA-N
MW390.62 g/mol
LogP3.63
Rot. Bonds6

About methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane

methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane (PubChem CID 161259126) has the molecular formula C21H30O3SSi and a molecular weight of 390.62 g/mol. Its IUPAC name is methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane.

Molecular Properties

Compound Namemethyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane
PubChem CID161259126
Molecular FormulaC21H30O3SSi
Molecular Weight390.62 g/mol
Exact Mass390.17
IUPAC Namemethyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane
SMILESCOC(=O)CC(C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.S
InChIInChI=1S/C21H28O3Si.H2S/c1-17(16-20(22)23-5)24-25(21(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,16H2,1-5H3;1H2
InChIKeyVCHZPAMVIKSWDL-UHFFFAOYSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.62
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxobutanoate
CID 11303215
methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[chloro(methyl)phosphoryl]butanoate
CID 14750058
methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate
CID 11749095
methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-(2,3,4-trimethoxyphenoxy)butanoate
CID 71272796
methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate
CID 171567875
methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate
CID 11049688
tert-butyl-[(2S)-pent-4-yn-2-yl]oxy-diphenylsilane
CID 59466777
(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanal
CID 10936306
(2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-phenylhexan-1-one
CID 122207638
methyl 2-[(2S,3S)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxy-4-oxoazetidin-1-yl]acetate
CID 101189039
methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-phenylpropanoate
CID 11742789
methyl (3S,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-iodohexanoate
CID 10816311

Frequently Asked Questions

What is the IUPAC name of methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane?
The IUPAC name of methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane (CID 161259126) is methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane.
What is the SMILES notation for methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane?
The canonical SMILES for methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane is COC(=O)CC(C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.S.
What is the InChIKey of methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane?
The InChIKey is VCHZPAMVIKSWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3Si.H2S/c1-17(16-20(22)23-5)24-25(21(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,16H2,1-5H3;1H2.
What are the key properties of methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane?
methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane has a molecular weight of 390.62 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane is sourced from PubChem (CID 161259126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).