tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanylpent-4-enoate

C21H34O3SSi — CID 11112025

IUPACtert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanylpent-4-enoate
SMILESCC(C)(C)OC(=O)CC(/C=C/Sc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O3SSi/c1-20(2,3)23-19(22)16-17(24-26(7,8)21(4,5)6)14-15-25-18-12-10-9-11-13-18/h9-15,17H,16H2,1-8H3/b15-14+
InChIKeyBMDWAYDCVRCUPG-CCEZHUSRSA-N
MW394.65 g/mol
LogP6.41
Rot. Bonds7

About tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanylpent-4-enoate

tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanylpent-4-enoate (PubChem CID 11112025) has the molecular formula C21H34O3SSi and a molecular weight of 394.65 g/mol. Its IUPAC name is tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanylpent-4-enoate
PubChem CID11112025
Molecular FormulaC21H34O3SSi
Molecular Weight394.65 g/mol
Exact Mass394.20
IUPAC Nametert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanylpent-4-enoate
SMILESCC(C)(C)OC(=O)CC(/C=C/Sc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O3SSi/c1-20(2,3)23-19(22)16-17(24-26(7,8)21(4,5)6)14-15-25-18-12-10-9-11-13-18/h9-15,17H,16H2,1-8H3/b15-14+
InChIKeyBMDWAYDCVRCUPG-CCEZHUSRSA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 56.41
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

tert-butyl (3R)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylbutanoate
CID 10742378
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate
CID 101051233
[(Z)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylprop-2-enyl] acetate
CID 138975550
[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylbut-3-en-2-yl] acetate
CID 138977696
Ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate
CID 138977897
ethyl (3R,4R,5Z,7E)-3-[tert-butyl(dimethyl)silyl]oxy-8-cyano-4-(4-fluorophenyl)sulfanylocta-5,7-dienoate
CID 11387735
ethyl (3R,5Z,7E)-3-[tert-butyl(dimethyl)silyl]oxy-8-cyano-4-(4-fluorophenyl)sulfanylocta-5,7-dienoate
CID 101265769
[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(E)-2-phenylsulfanylethenyl]cyclopropyl] acetate
CID 10970893
[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(Z)-2-phenylsulfanylethenyl]cyclopropyl] acetate
CID 11068898
tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-5-phenylsulfanylpent-4-enoate
CID 15424733
S-phenyl 3-[tert-butyl(dimethyl)silyl]oxybutanethioate
CID 13712782
(-)-3-t-Butyldimethylsilyloxybutyric acid phenylthioester
CID 54408146

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanylpent-4-enoate?
The IUPAC name of tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanylpent-4-enoate (CID 11112025) is tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanylpent-4-enoate.
What is the SMILES notation for tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanylpent-4-enoate?
The canonical SMILES for tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanylpent-4-enoate is CC(C)(C)OC(=O)CC(/C=C/Sc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanylpent-4-enoate?
The InChIKey is BMDWAYDCVRCUPG-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H34O3SSi/c1-20(2,3)23-19(22)16-17(24-26(7,8)21(4,5)6)14-15-25-18-12-10-9-11-13-18/h9-15,17H,16H2,1-8H3/b15-14+.
What are the key properties of tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanylpent-4-enoate?
tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanylpent-4-enoate has a molecular weight of 394.65 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanylpent-4-enoate is sourced from PubChem (CID 11112025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).