[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylbut-3-en-2-yl] acetate

C18H28O3SSi — CID 138977696

IUPAC[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylbut-3-en-2-yl] acetate
SMILESCC(=O)OC(C)/C(=C/Sc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H28O3SSi/c1-14(20-15(2)19)17(21-23(6,7)18(3,4)5)13-22-16-11-9-8-10-12-16/h8-14H,1-7H3/b17-13-
InChIKeyUYIDTMGIJHNPOS-LGMDPLHJSA-N
MW352.57 g/mol
LogP5.59
Rot. Bonds6

About [(Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylbut-3-en-2-yl] acetate

[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylbut-3-en-2-yl] acetate (PubChem CID 138977696) has the molecular formula C18H28O3SSi and a molecular weight of 352.57 g/mol. Its IUPAC name is [(Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylbut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylbut-3-en-2-yl] acetate
PubChem CID138977696
Molecular FormulaC18H28O3SSi
Molecular Weight352.57 g/mol
Exact Mass352.15
IUPAC Name[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylbut-3-en-2-yl] acetate
SMILESCC(=O)OC(C)/C(=C/Sc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H28O3SSi/c1-14(20-15(2)19)17(21-23(6,7)18(3,4)5)13-22-16-11-9-8-10-12-16/h8-14H,1-7H3/b17-13-
InChIKeyUYIDTMGIJHNPOS-LGMDPLHJSA-N
XLogP5.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.57
LogP ≤ 55.59
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

3-(t-Butyldi-methylsiloxy)-1-butenyl phenyl sulfide
CID 67779864
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
phenyl 4,6-di-O-acetyl-2,3-dideoxy-1-thio-alpha-D-erythro-hex-2-enopyranoside
CID 11141814
Ethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate
CID 12024996
(2-Methyl-6-phenylsulfanylhex-1-en-3-yl) acetate
CID 14173490
(3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14407993
phenyl 2-O-acetyl-3,4-bis-O-(triethylsilyl)-1-thio-beta-l-arabinopyranoside
CID 129755566
ethyl (2E,4Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-4-phenylsulfanylnona-2,4-dienoate
CID 135007478
[(3S,6S)-3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135022433
methyl [(Z)-3-phenylsulfanyl-2-(trimethylsilylmethyl)prop-2-enyl] carbonate
CID 135049550

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylbut-3-en-2-yl] acetate?
The IUPAC name of [(Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylbut-3-en-2-yl] acetate (CID 138977696) is [(Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylbut-3-en-2-yl] acetate.
What is the SMILES notation for [(Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylbut-3-en-2-yl] acetate?
The canonical SMILES for [(Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylbut-3-en-2-yl] acetate is CC(=O)OC(C)/C(=C/Sc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylbut-3-en-2-yl] acetate?
The InChIKey is UYIDTMGIJHNPOS-LGMDPLHJSA-N. The full InChI is InChI=1S/C18H28O3SSi/c1-14(20-15(2)19)17(21-23(6,7)18(3,4)5)13-22-16-11-9-8-10-12-16/h8-14H,1-7H3/b17-13-.
What are the key properties of [(Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylbut-3-en-2-yl] acetate?
[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylbut-3-en-2-yl] acetate has a molecular weight of 352.57 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylbut-3-en-2-yl] acetate is sourced from PubChem (CID 138977696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).