tert-butyl 3-phenylsulfanyl-3-trimethylsilyloxypropanoate

C16H26O3SSi — CID 57282309

IUPACtert-butyl 3-phenylsulfanyl-3-trimethylsilyloxypropanoate
SMILESCC(C)(C)OC(=O)CC(O[Si](C)(C)C)Sc1ccccc1
InChIInChI=1S/C16H26O3SSi/c1-16(2,3)18-14(17)12-15(19-21(4,5)6)20-13-10-8-7-9-11-13/h7-11,15H,12H2,1-6H3
InChIKeyMOJSBCIKXRHAQW-UHFFFAOYSA-N
MW326.53 g/mol
LogP4.69
Rot. Bonds6

About tert-butyl 3-phenylsulfanyl-3-trimethylsilyloxypropanoate

tert-butyl 3-phenylsulfanyl-3-trimethylsilyloxypropanoate (PubChem CID 57282309) has the molecular formula C16H26O3SSi and a molecular weight of 326.53 g/mol. Its IUPAC name is tert-butyl 3-phenylsulfanyl-3-trimethylsilyloxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-phenylsulfanyl-3-trimethylsilyloxypropanoate
PubChem CID57282309
Molecular FormulaC16H26O3SSi
Molecular Weight326.53 g/mol
Exact Mass326.14
IUPAC Nametert-butyl 3-phenylsulfanyl-3-trimethylsilyloxypropanoate
SMILESCC(C)(C)OC(=O)CC(O[Si](C)(C)C)Sc1ccccc1
InChIInChI=1S/C16H26O3SSi/c1-16(2,3)18-14(17)12-15(19-21(4,5)6)20-13-10-8-7-9-11-13/h7-11,15H,12H2,1-6H3
InChIKeyMOJSBCIKXRHAQW-UHFFFAOYSA-N
XLogP4.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester
CID 546353
Tert-butyl 3-phenylsulfanylpropanoate
CID 12030892
Diethyl(phenylsulfanyl)propanedioate
CID 253984
4-Phenylsulfanyl-2-butyl acetate
CID 19889282
Trimethylsilyl (phenylsulfanyl)acetate
CID 14352473
3-O-tert-butyl 1-O-methyl (2S)-2-fluoro-2-phenylsulfanylpropanedioate
CID 25265209
Propan-2-yl 2-methyl-3-phenylsulfanylpropanoate
CID 22706717
2-Phenylsulfanylethyl 2,2-dimethylpropanoate
CID 70376764
Propanoic acid, 3-(phenylthio)-, butyl ester
CID 10561938
Ethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate
CID 12024996
Methyl 3-(2-trimethylsilylphenyl)sulfanylpropanoate
CID 135006100
Diethyl 2-phenylsulfanyl-2-propa-1,2-dienylpropanedioate
CID 135078438

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-phenylsulfanyl-3-trimethylsilyloxypropanoate?
The IUPAC name of tert-butyl 3-phenylsulfanyl-3-trimethylsilyloxypropanoate (CID 57282309) is tert-butyl 3-phenylsulfanyl-3-trimethylsilyloxypropanoate.
What is the SMILES notation for tert-butyl 3-phenylsulfanyl-3-trimethylsilyloxypropanoate?
The canonical SMILES for tert-butyl 3-phenylsulfanyl-3-trimethylsilyloxypropanoate is CC(C)(C)OC(=O)CC(O[Si](C)(C)C)Sc1ccccc1.
What is the InChIKey of tert-butyl 3-phenylsulfanyl-3-trimethylsilyloxypropanoate?
The InChIKey is MOJSBCIKXRHAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3SSi/c1-16(2,3)18-14(17)12-15(19-21(4,5)6)20-13-10-8-7-9-11-13/h7-11,15H,12H2,1-6H3.
What are the key properties of tert-butyl 3-phenylsulfanyl-3-trimethylsilyloxypropanoate?
tert-butyl 3-phenylsulfanyl-3-trimethylsilyloxypropanoate has a molecular weight of 326.53 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-phenylsulfanyl-3-trimethylsilyloxypropanoate is sourced from PubChem (CID 57282309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).