methyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate

C19H30O4SSi — CID 11516497

IUPACmethyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate
SMILESCOC(=O)C[C@@H](CC(=O)SCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H30O4SSi/c1-19(2,3)25(5,6)23-16(12-17(20)22-4)13-18(21)24-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3/t16-/m0/s1
InChIKeyGEVXMEWQNGGNBJ-INIZCTEOSA-N
MW382.60 g/mol
LogP4.79
Rot. Bonds8

About methyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate

methyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate (PubChem CID 11516497) has the molecular formula C19H30O4SSi and a molecular weight of 382.60 g/mol. Its IUPAC name is methyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate
PubChem CID11516497
Molecular FormulaC19H30O4SSi
Molecular Weight382.60 g/mol
Exact Mass382.16
IUPAC Namemethyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate
SMILESCOC(=O)C[C@@H](CC(=O)SCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H30O4SSi/c1-19(2,3)25(5,6)23-16(12-17(20)22-4)13-18(21)24-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3/t16-/m0/s1
InChIKeyGEVXMEWQNGGNBJ-INIZCTEOSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.60
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate
CID 173604936
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate
CID 101051233
diethyl 2-methyl-2-[(5Z)-4-phenyl-5-(trimethylsilylmethylidene)-2H-thiophen-2-yl]propanedioate
CID 164679266
[(2R,3S)-1-benzylsulfanyl-2-methyl-1-oxopentan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 10950727
Diethyl 2-(benzylsulfanylmethyl)-2-propylpropanedioate
CID 15021956
Diethyl 2-benzylthiomethyl-2-isobutylmalonate
CID 20075597
(1-Benzylsulfanyl-5-oxohexan-3-yl) 3-(3-methoxybutanoyloxy)pentanoate
CID 20600529
3-benzylsulfanyl-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]oxetan-2-one
CID 54522862
(5R)-2-benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid
CID 57088736
trans-(3R,4R)-3-benzylsulfanyl-4-[tert-butyl(dimethyl)silyl]oxycyclopentan-1-one
CID 58752457
2-Oxodec-6-en-4-yl 3-[3-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate
CID 59067566
Diethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate
CID 59305888

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate?
The IUPAC name of methyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate (CID 11516497) is methyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate.
What is the SMILES notation for methyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate?
The canonical SMILES for methyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate is COC(=O)C[C@@H](CC(=O)SCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate?
The InChIKey is GEVXMEWQNGGNBJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30O4SSi/c1-19(2,3)25(5,6)23-16(12-17(20)22-4)13-18(21)24-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3/t16-/m0/s1.
What are the key properties of methyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate?
methyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate has a molecular weight of 382.60 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate is sourced from PubChem (CID 11516497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).