[(Z)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylprop-2-enyl] acetate

C17H26O3SSi — CID 138975550

IUPAC[(Z)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylprop-2-enyl] acetate
SMILESCC(=O)OC/C(=C/Sc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H26O3SSi/c1-14(18)19-12-15(20-22(5,6)17(2,3)4)13-21-16-10-8-7-9-11-16/h7-11,13H,12H2,1-6H3/b15-13-
InChIKeyNROCLYRCMHGFER-SQFISAMPSA-N
MW338.55 g/mol
LogP5.20
Rot. Bonds6

About [(Z)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylprop-2-enyl] acetate

[(Z)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylprop-2-enyl] acetate (PubChem CID 138975550) has the molecular formula C17H26O3SSi and a molecular weight of 338.55 g/mol. Its IUPAC name is [(Z)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylprop-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylprop-2-enyl] acetate
PubChem CID138975550
Molecular FormulaC17H26O3SSi
Molecular Weight338.55 g/mol
Exact Mass338.14
IUPAC Name[(Z)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylprop-2-enyl] acetate
SMILESCC(=O)OC/C(=C/Sc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H26O3SSi/c1-14(18)19-12-15(20-22(5,6)17(2,3)4)13-21-16-10-8-7-9-11-16/h7-11,13H,12H2,1-6H3/b15-13-
InChIKeyNROCLYRCMHGFER-SQFISAMPSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.55
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

alpha-Acetoxyallyl phenyl sulfide
CID 13442280
3-(t-Butyldi-methylsiloxy)-1-butenyl phenyl sulfide
CID 67779864
3-Methyl-2-buten-1-yl 2-(phenylthio)acetate
CID 531222
methyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylhept-2-enoate
CID 139922200
tert-butyl-dimethyl-[(Z,2R)-4-phenylsulfanylbut-3-en-2-yl]oxysilane
CID 10990080
[(E)-3-phenylsulfanylprop-2-enyl] acetate
CID 11095834
Ethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate
CID 12024996
(2-Methyl-6-phenylsulfanylhex-1-en-3-yl) acetate
CID 14173490
Methyl 3-(2-trimethylsilylphenyl)sulfanylpropanoate
CID 135006100
methyl [(Z)-3-phenylsulfanyl-2-(trimethylsilylmethyl)prop-2-enyl] carbonate
CID 135049550
[(Z)-3,3-dimethoxy-1-phenylsulfanylprop-1-en-2-yl]oxy-trimethylsilane
CID 135071389
[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylbut-3-en-2-yl] acetate
CID 138977696

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylprop-2-enyl] acetate?
The IUPAC name of [(Z)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylprop-2-enyl] acetate (CID 138975550) is [(Z)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylprop-2-enyl] acetate.
What is the SMILES notation for [(Z)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylprop-2-enyl] acetate?
The canonical SMILES for [(Z)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylprop-2-enyl] acetate is CC(=O)OC/C(=C/Sc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(Z)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylprop-2-enyl] acetate?
The InChIKey is NROCLYRCMHGFER-SQFISAMPSA-N. The full InChI is InChI=1S/C17H26O3SSi/c1-14(18)19-12-15(20-22(5,6)17(2,3)4)13-21-16-10-8-7-9-11-16/h7-11,13H,12H2,1-6H3/b15-13-.
What are the key properties of [(Z)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylprop-2-enyl] acetate?
[(Z)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylprop-2-enyl] acetate has a molecular weight of 338.55 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylprop-2-enyl] acetate is sourced from PubChem (CID 138975550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).