trimethylsilyl 5-(2,2-dimethylpropanoylsulfanyl)pent-3-ynoate

C13H22O3SSi — CID 10902229

IUPACtrimethylsilyl 5-(2,2-dimethylpropanoylsulfanyl)pent-3-ynoate
SMILESCC(C)(C)C(=O)SCC#CCC(=O)O[Si](C)(C)C
InChIInChI=1S/C13H22O3SSi/c1-13(2,3)12(15)17-10-8-7-9-11(14)16-18(4,5)6/h9-10H2,1-6H3
InChIKeyCQTVQDGGEUNGAW-UHFFFAOYSA-N
MW286.47 g/mol
LogP3.06
Rot. Bonds3

About trimethylsilyl 5-(2,2-dimethylpropanoylsulfanyl)pent-3-ynoate

trimethylsilyl 5-(2,2-dimethylpropanoylsulfanyl)pent-3-ynoate (PubChem CID 10902229) has the molecular formula C13H22O3SSi and a molecular weight of 286.47 g/mol. Its IUPAC name is trimethylsilyl 5-(2,2-dimethylpropanoylsulfanyl)pent-3-ynoate.

Molecular Properties

Compound Nametrimethylsilyl 5-(2,2-dimethylpropanoylsulfanyl)pent-3-ynoate
PubChem CID10902229
Molecular FormulaC13H22O3SSi
Molecular Weight286.47 g/mol
Exact Mass286.11
IUPAC Nametrimethylsilyl 5-(2,2-dimethylpropanoylsulfanyl)pent-3-ynoate
SMILESCC(C)(C)C(=O)SCC#CCC(=O)O[Si](C)(C)C
InChIInChI=1S/C13H22O3SSi/c1-13(2,3)12(15)17-10-8-7-9-11(14)16-18(4,5)6/h9-10H2,1-6H3
InChIKeyCQTVQDGGEUNGAW-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate
CID 88692137
bis(trimethylsilyl) 2,2-dimethylbutanedioate
CID 521644
trimethylsilyl 2-fluoroacetate
CID 123819311
S-butyl 2,2-dimethylpropanethioate
CID 12634487
S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate
CID 58533816
methyl (Z)-3,5,5-trimethyl-4-trimethylsilyloxyhex-3-enoate
CID 18541895
bis(trimethylsilyl) (2R)-2-methyl-2-trimethylsilyloxybutanedioate
CID 523329
trimethylsilyl 3-trimethylsilylsulfanylpropanoate
CID 637748
bis(trimethylsilyl) (Z)-oct-4-enedioate
CID 91753100
trimethylsilyl 6-trimethylsilylhex-5-ynoate
CID 102423041
S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate
CID 143969845
bis(trimethylsilyl) pent-2-enedioate
CID 553041

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 5-(2,2-dimethylpropanoylsulfanyl)pent-3-ynoate?
The IUPAC name of trimethylsilyl 5-(2,2-dimethylpropanoylsulfanyl)pent-3-ynoate (CID 10902229) is trimethylsilyl 5-(2,2-dimethylpropanoylsulfanyl)pent-3-ynoate.
What is the SMILES notation for trimethylsilyl 5-(2,2-dimethylpropanoylsulfanyl)pent-3-ynoate?
The canonical SMILES for trimethylsilyl 5-(2,2-dimethylpropanoylsulfanyl)pent-3-ynoate is CC(C)(C)C(=O)SCC#CCC(=O)O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl 5-(2,2-dimethylpropanoylsulfanyl)pent-3-ynoate?
The InChIKey is CQTVQDGGEUNGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3SSi/c1-13(2,3)12(15)17-10-8-7-9-11(14)16-18(4,5)6/h9-10H2,1-6H3.
What are the key properties of trimethylsilyl 5-(2,2-dimethylpropanoylsulfanyl)pent-3-ynoate?
trimethylsilyl 5-(2,2-dimethylpropanoylsulfanyl)pent-3-ynoate has a molecular weight of 286.47 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 5-(2,2-dimethylpropanoylsulfanyl)pent-3-ynoate is sourced from PubChem (CID 10902229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).