3-[bis[(trimethyl-λ4-sulfanyl)oxy]-trimethylsilyloxy-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate

C24H56O5S3Si — CID 123320535

IUPAC3-[bis[(trimethyl-λ4-sulfanyl)oxy]-trimethylsilyloxy-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCCCS(O[Si](C)(C)C)(OS(C)(C)C)OS(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H56O5S3Si/c1-22(2,3)20-24(7,23(4,5)6)21(25)26-18-17-19-32(27-30(8,9)10,28-31(11,12)13)29-33(14,15)16/h17-20H2,1-16H3
InChIKeyJEQKNDQFXSNJOH-UHFFFAOYSA-N
MW548.99 g/mol
LogP8.06
Rot. Bonds12

About 3-[bis[(trimethyl-λ4-sulfanyl)oxy]-trimethylsilyloxy-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate

3-[bis[(trimethyl-λ4-sulfanyl)oxy]-trimethylsilyloxy-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 123320535) has the molecular formula C24H56O5S3Si and a molecular weight of 548.99 g/mol. Its IUPAC name is 3-[bis[(trimethyl-λ4-sulfanyl)oxy]-trimethylsilyloxy-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name3-[bis[(trimethyl-λ4-sulfanyl)oxy]-trimethylsilyloxy-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID123320535
Molecular FormulaC24H56O5S3Si
Molecular Weight548.99 g/mol
Exact Mass548.31
IUPAC Name3-[bis[(trimethyl-λ4-sulfanyl)oxy]-trimethylsilyloxy-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCCCS(O[Si](C)(C)C)(OS(C)(C)C)OS(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H56O5S3Si/c1-22(2,3)20-24(7,23(4,5)6)21(25)26-18-17-19-32(27-30(8,9)10,28-31(11,12)13)29-33(14,15)16/h17-20H2,1-16H3
InChIKeyJEQKNDQFXSNJOH-UHFFFAOYSA-N
XLogP8.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.99
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[Tris(trimethyl-lambda4-sulfanyl)-lambda4-sulfanyl]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 137551951

Frequently Asked Questions

What is the IUPAC name of 3-[bis[(trimethyl-λ4-sulfanyl)oxy]-trimethylsilyloxy-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of 3-[bis[(trimethyl-λ4-sulfanyl)oxy]-trimethylsilyloxy-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 123320535) is 3-[bis[(trimethyl-λ4-sulfanyl)oxy]-trimethylsilyloxy-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for 3-[bis[(trimethyl-λ4-sulfanyl)oxy]-trimethylsilyloxy-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for 3-[bis[(trimethyl-λ4-sulfanyl)oxy]-trimethylsilyloxy-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OCCCS(O[Si](C)(C)C)(OS(C)(C)C)OS(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-[bis[(trimethyl-λ4-sulfanyl)oxy]-trimethylsilyloxy-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is JEQKNDQFXSNJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H56O5S3Si/c1-22(2,3)20-24(7,23(4,5)6)21(25)26-18-17-19-32(27-30(8,9)10,28-31(11,12)13)29-33(14,15)16/h17-20H2,1-16H3.
What are the key properties of 3-[bis[(trimethyl-λ4-sulfanyl)oxy]-trimethylsilyloxy-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate?
3-[bis[(trimethyl-λ4-sulfanyl)oxy]-trimethylsilyloxy-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 548.99 g/mol, XLogP of 8.06, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[(trimethyl-λ4-sulfanyl)oxy]-trimethylsilyloxy-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 123320535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).