ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate

C17H28O3SSi — CID 138977897

IUPACethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate
SMILESCCOC(=O)C(CSc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H28O3SSi/c1-7-19-16(18)15(20-22(5,6)17(2,3)4)13-21-14-11-9-8-10-12-14/h8-12,15H,7,13H2,1-6H3
InChIKeyCSZMILFRYSOHSF-UHFFFAOYSA-N
MW340.56 g/mol
LogP4.73
Rot. Bonds7

About ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate

ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate (PubChem CID 138977897) has the molecular formula C17H28O3SSi and a molecular weight of 340.56 g/mol. Its IUPAC name is ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate
PubChem CID138977897
Molecular FormulaC17H28O3SSi
Molecular Weight340.56 g/mol
Exact Mass340.15
IUPAC Nameethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate
SMILESCCOC(=O)C(CSc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H28O3SSi/c1-7-19-16(18)15(20-22(5,6)17(2,3)4)13-21-14-11-9-8-10-12-14/h8-12,15H,7,13H2,1-6H3
InChIKeyCSZMILFRYSOHSF-UHFFFAOYSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.56
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Phenylsulfanyl-2-butyl acetate
CID 19889282
(r)-3-(t-Butyldimethylsilanyloxy)butyl phenylsulfide
CID 101617074
Propan-2-yl 2-methyl-3-phenylsulfanylpropanoate
CID 22706717
S-phenyl 2-[tert-butyl(dimethyl)silyl]oxyethanethioate
CID 10333997
Ethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate
CID 12024996
3-(t-Butyl-dimethylsiloxy)butyl phenyl sulfide
CID 14807388
Tert-butyl 2-(4-phenylsulfanylbut-3-enoxy)acetate
CID 85308894
phenyl 2-O-acetyl-4-O-t-butyldimethylsilyl-1-thio-beta-l-arabinopyranoside
CID 129744305
phenyl 2-O-acetyl-3-O-t-butyldimethylsilyl-1-thio-beta-l-arabinopyranoside
CID 129744843
phenyl 2-O-acetyl-3,4-bis-O-(triethylsilyl)-1-thio-beta-l-arabinopyranoside
CID 129755566
S-phenyl (2S)-2-[tert-butyl(dimethyl)silyl]oxypropanethioate
CID 134886996
ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate
CID 134937106

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate?
The IUPAC name of ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate (CID 138977897) is ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate?
The canonical SMILES for ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate is CCOC(=O)C(CSc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate?
The InChIKey is CSZMILFRYSOHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3SSi/c1-7-19-16(18)15(20-22(5,6)17(2,3)4)13-21-14-11-9-8-10-12-14/h8-12,15H,7,13H2,1-6H3.
What are the key properties of ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate?
ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate has a molecular weight of 340.56 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate is sourced from PubChem (CID 138977897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).