S-ethyl (E,3R)-3-[dimethyl(phenyl)silyl]-5-phenylpent-4-enethioate

C21H26OSSi — CID 154716144

IUPACS-ethyl (E,3R)-3-[dimethyl(phenyl)silyl]-5-phenylpent-4-enethioate
SMILESCCSC(=O)CC(/C=C/c1ccccc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C21H26OSSi/c1-4-23-21(22)17-20(16-15-18-11-7-5-8-12-18)24(2,3)19-13-9-6-10-14-19/h5-16,20H,4,17H2,1-3H3/b16-15+
InChIKeyKWLSMZDAWJEMDJ-FOCLMDBBSA-N
MW354.59 g/mol
LogP5.36
Rot. Bonds7

About S-ethyl (E,3R)-3-[dimethyl(phenyl)silyl]-5-phenylpent-4-enethioate

S-ethyl (E,3R)-3-[dimethyl(phenyl)silyl]-5-phenylpent-4-enethioate (PubChem CID 154716144) has the molecular formula C21H26OSSi and a molecular weight of 354.59 g/mol. Its IUPAC name is S-ethyl (E,3R)-3-[dimethyl(phenyl)silyl]-5-phenylpent-4-enethioate.

Molecular Properties

Compound NameS-ethyl (E,3R)-3-[dimethyl(phenyl)silyl]-5-phenylpent-4-enethioate
PubChem CID154716144
Molecular FormulaC21H26OSSi
Molecular Weight354.59 g/mol
Exact Mass354.15
IUPAC NameS-ethyl (E,3R)-3-[dimethyl(phenyl)silyl]-5-phenylpent-4-enethioate
SMILESCCSC(=O)CC(/C=C/c1ccccc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C21H26OSSi/c1-4-23-21(22)17-20(16-15-18-11-7-5-8-12-18)24(2,3)19-13-9-6-10-14-19/h5-16,20H,4,17H2,1-3H3/b16-15+
InChIKeyKWLSMZDAWJEMDJ-FOCLMDBBSA-N
XLogP5.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.59
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzyl Thiocinnamate
CID 6254911
S-benzyl 2-methylpropanethioate
CID 12561691
S-[(1R,2R)-2-fluoro-1,2-diphenylethyl] ethanethioate
CID 162403928
S-benzyl 2-ethylbutanethioate
CID 172460452
S-Benzyl 3-phenylpropanethioate
CID 562062
S-ethyl 5-phenylhexa-3,4-dienethioate
CID 14691764
(4S)-4-benzylsulfanyl-4-phenylbutan-2-one
CID 101791294
2-Ethylhexylsulfanylmethyl(diphenyl)silane
CID 171394314
2-Propanone, 1,3-bis[(phenylmethyl)thio]-
CID 9972194
Propanethioic acid, S-(phenylmethyl) ester
CID 10856082
1-S,3-S-dibenzyl propanebis(thioate)
CID 12787090
S-benzyl dodecanethioate
CID 12969825

Frequently Asked Questions

What is the IUPAC name of S-ethyl (E,3R)-3-[dimethyl(phenyl)silyl]-5-phenylpent-4-enethioate?
The IUPAC name of S-ethyl (E,3R)-3-[dimethyl(phenyl)silyl]-5-phenylpent-4-enethioate (CID 154716144) is S-ethyl (E,3R)-3-[dimethyl(phenyl)silyl]-5-phenylpent-4-enethioate.
What is the SMILES notation for S-ethyl (E,3R)-3-[dimethyl(phenyl)silyl]-5-phenylpent-4-enethioate?
The canonical SMILES for S-ethyl (E,3R)-3-[dimethyl(phenyl)silyl]-5-phenylpent-4-enethioate is CCSC(=O)CC(/C=C/c1ccccc1)[Si](C)(C)c1ccccc1.
What is the InChIKey of S-ethyl (E,3R)-3-[dimethyl(phenyl)silyl]-5-phenylpent-4-enethioate?
The InChIKey is KWLSMZDAWJEMDJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H26OSSi/c1-4-23-21(22)17-20(16-15-18-11-7-5-8-12-18)24(2,3)19-13-9-6-10-14-19/h5-16,20H,4,17H2,1-3H3/b16-15+.
What are the key properties of S-ethyl (E,3R)-3-[dimethyl(phenyl)silyl]-5-phenylpent-4-enethioate?
S-ethyl (E,3R)-3-[dimethyl(phenyl)silyl]-5-phenylpent-4-enethioate has a molecular weight of 354.59 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (E,3R)-3-[dimethyl(phenyl)silyl]-5-phenylpent-4-enethioate is sourced from PubChem (CID 154716144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).