ethyl (E)-4-[tert-butyl(dimethyl)silyl]sulfanyl-3-methoxybut-2-enoate

C13H26O3SSi — CID 134995111

IUPACethyl (E)-4-[tert-butyl(dimethyl)silyl]sulfanyl-3-methoxybut-2-enoate
SMILESCCOC(=O)/C=C(\CS[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C13H26O3SSi/c1-8-16-12(14)9-11(15-5)10-17-18(6,7)13(2,3)4/h9H,8,10H2,1-7H3/b11-9+
InChIKeySIFPJBYSRUNXLD-PKNBQFBNSA-N
MW290.50 g/mol
LogP3.82
Rot. Bonds6

About ethyl (E)-4-[tert-butyl(dimethyl)silyl]sulfanyl-3-methoxybut-2-enoate

ethyl (E)-4-[tert-butyl(dimethyl)silyl]sulfanyl-3-methoxybut-2-enoate (PubChem CID 134995111) has the molecular formula C13H26O3SSi and a molecular weight of 290.50 g/mol. Its IUPAC name is ethyl (E)-4-[tert-butyl(dimethyl)silyl]sulfanyl-3-methoxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[tert-butyl(dimethyl)silyl]sulfanyl-3-methoxybut-2-enoate
PubChem CID134995111
Molecular FormulaC13H26O3SSi
Molecular Weight290.50 g/mol
Exact Mass290.14
IUPAC Nameethyl (E)-4-[tert-butyl(dimethyl)silyl]sulfanyl-3-methoxybut-2-enoate
SMILESCCOC(=O)/C=C(\CS[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C13H26O3SSi/c1-8-16-12(14)9-11(15-5)10-17-18(6,7)13(2,3)4/h9H,8,10H2,1-7H3/b11-9+
InChIKeySIFPJBYSRUNXLD-PKNBQFBNSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.50
LogP ≤ 53.82
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[3-[tert-butyl(dimethyl)silyl]prop-2-ynoxy]but-2-enoate
CID 11572750
Ethyl 3-((tert-butyldimethylsilyl)oxy)but-2-enoate
CID 13678189

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[tert-butyl(dimethyl)silyl]sulfanyl-3-methoxybut-2-enoate?
The IUPAC name of ethyl (E)-4-[tert-butyl(dimethyl)silyl]sulfanyl-3-methoxybut-2-enoate (CID 134995111) is ethyl (E)-4-[tert-butyl(dimethyl)silyl]sulfanyl-3-methoxybut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[tert-butyl(dimethyl)silyl]sulfanyl-3-methoxybut-2-enoate?
The canonical SMILES for ethyl (E)-4-[tert-butyl(dimethyl)silyl]sulfanyl-3-methoxybut-2-enoate is CCOC(=O)/C=C(\CS[Si](C)(C)C(C)(C)C)OC.
What is the InChIKey of ethyl (E)-4-[tert-butyl(dimethyl)silyl]sulfanyl-3-methoxybut-2-enoate?
The InChIKey is SIFPJBYSRUNXLD-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H26O3SSi/c1-8-16-12(14)9-11(15-5)10-17-18(6,7)13(2,3)4/h9H,8,10H2,1-7H3/b11-9+.
What are the key properties of ethyl (E)-4-[tert-butyl(dimethyl)silyl]sulfanyl-3-methoxybut-2-enoate?
ethyl (E)-4-[tert-butyl(dimethyl)silyl]sulfanyl-3-methoxybut-2-enoate has a molecular weight of 290.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[tert-butyl(dimethyl)silyl]sulfanyl-3-methoxybut-2-enoate is sourced from PubChem (CID 134995111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).