tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(phenylsulfanyl)butanoate

C26H38O3S2Si — CID 140532047

IUPACtert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(phenylsulfanyl)butanoate
SMILESCC(C)(C)OC(=O)C(CCO[Si](C)(C)C(C)(C)C)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C26H38O3S2Si/c1-24(2,3)29-23(27)26(30-21-15-11-9-12-16-21,31-22-17-13-10-14-18-22)19-20-28-32(7,8)25(4,5)6/h9-18H,19-20H2,1-8H3
InChIKeyCCTCKRQYJGHEOZ-UHFFFAOYSA-N
MW490.81 g/mol
LogP8.02
Rot. Bonds9

About tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(phenylsulfanyl)butanoate

tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(phenylsulfanyl)butanoate (PubChem CID 140532047) has the molecular formula C26H38O3S2Si and a molecular weight of 490.81 g/mol. Its IUPAC name is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(phenylsulfanyl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(phenylsulfanyl)butanoate
PubChem CID140532047
Molecular FormulaC26H38O3S2Si
Molecular Weight490.81 g/mol
Exact Mass490.20
IUPAC Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(phenylsulfanyl)butanoate
SMILESCC(C)(C)OC(=O)C(CCO[Si](C)(C)C(C)(C)C)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C26H38O3S2Si/c1-24(2,3)29-23(27)26(30-21-15-11-9-12-16-21,31-22-17-13-10-14-18-22)19-20-28-32(7,8)25(4,5)6/h9-18H,19-20H2,1-8H3
InChIKeyCCTCKRQYJGHEOZ-UHFFFAOYSA-N
XLogP8.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.81
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Ethyl 3,3-bis(phenylsulfanyl)butanoate
CID 12613731
Dimethyl 2,2-bis(phenylsulfanyl)butanedioate
CID 13075161
3-Methyl-3-(4-trimethylsilylphenyl)sulfanyloxolan-2-one
CID 12190031
5-[Tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)pentan-2-one
CID 59850525
Tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-bis(methylsulfanyl)butanoate
CID 59850537
methyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-(phenylsulfanylmethyl)butanoate
CID 10247851
methyl (2S,3S)-3-[dimethyl(phenyl)silyl]-2-(phenylsulfanylmethyl)butanoate
CID 10451056
(7Z,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-11-methyl-12-phenylsulfanyl-1-oxacyclotetradeca-7,12-dien-5,9-diyn-2-one
CID 10950475
tert-butyl (4E,6S,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-10-oxo-12-phenylsulfanyldodeca-4,7-dienoate
CID 102089641

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(phenylsulfanyl)butanoate?
The IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(phenylsulfanyl)butanoate (CID 140532047) is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(phenylsulfanyl)butanoate.
What is the SMILES notation for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(phenylsulfanyl)butanoate?
The canonical SMILES for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(phenylsulfanyl)butanoate is CC(C)(C)OC(=O)C(CCO[Si](C)(C)C(C)(C)C)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(phenylsulfanyl)butanoate?
The InChIKey is CCTCKRQYJGHEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O3S2Si/c1-24(2,3)29-23(27)26(30-21-15-11-9-12-16-21,31-22-17-13-10-14-18-22)19-20-28-32(7,8)25(4,5)6/h9-18H,19-20H2,1-8H3.
What are the key properties of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(phenylsulfanyl)butanoate?
tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(phenylsulfanyl)butanoate has a molecular weight of 490.81 g/mol, XLogP of 8.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(phenylsulfanyl)butanoate is sourced from PubChem (CID 140532047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).