[(2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-methylphenyl)sulfanylhexyl] acetate

C27H50O4SSi2 — CID 10951531

IUPAC[(2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-methylphenyl)sulfanylhexyl] acetate
SMILESCC(=O)OC(Sc1ccc(C)cc1)[C@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O4SSi2/c1-21-16-18-23(19-17-21)32-25(30-22(2)28)24(31-34(11,12)27(6,7)8)15-13-14-20-29-33(9,10)26(3,4)5/h16-19,24-25H,13-15,20H2,1-12H3/t24-,25?/m0/s1
InChIKeyYQUPBDPVKMYPJT-SKCDSABHSA-N
MW526.93 g/mol
LogP8.56
Rot. Bonds12

About [(2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-methylphenyl)sulfanylhexyl] acetate

[(2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-methylphenyl)sulfanylhexyl] acetate (PubChem CID 10951531) has the molecular formula C27H50O4SSi2 and a molecular weight of 526.93 g/mol. Its IUPAC name is [(2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-methylphenyl)sulfanylhexyl] acetate.

Molecular Properties

Compound Name[(2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-methylphenyl)sulfanylhexyl] acetate
PubChem CID10951531
Molecular FormulaC27H50O4SSi2
Molecular Weight526.93 g/mol
Exact Mass526.30
IUPAC Name[(2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-methylphenyl)sulfanylhexyl] acetate
SMILESCC(=O)OC(Sc1ccc(C)cc1)[C@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O4SSi2/c1-21-16-18-23(19-17-21)32-25(30-22(2)28)24(31-34(11,12)27(6,7)8)15-13-14-20-29-33(9,10)26(3,4)5/h16-19,24-25H,13-15,20H2,1-12H3/t24-,25?/m0/s1
InChIKeyYQUPBDPVKMYPJT-SKCDSABHSA-N
XLogP8.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.93
LogP ≤ 58.56
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-methylphenyl)sulfanylhexyl] acetate?
The IUPAC name of [(2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-methylphenyl)sulfanylhexyl] acetate (CID 10951531) is [(2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-methylphenyl)sulfanylhexyl] acetate.
What is the SMILES notation for [(2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-methylphenyl)sulfanylhexyl] acetate?
The canonical SMILES for [(2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-methylphenyl)sulfanylhexyl] acetate is CC(=O)OC(Sc1ccc(C)cc1)[C@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-methylphenyl)sulfanylhexyl] acetate?
The InChIKey is YQUPBDPVKMYPJT-SKCDSABHSA-N. The full InChI is InChI=1S/C27H50O4SSi2/c1-21-16-18-23(19-17-21)32-25(30-22(2)28)24(31-34(11,12)27(6,7)8)15-13-14-20-29-33(9,10)26(3,4)5/h16-19,24-25H,13-15,20H2,1-12H3/t24-,25?/m0/s1.
What are the key properties of [(2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-methylphenyl)sulfanylhexyl] acetate?
[(2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-methylphenyl)sulfanylhexyl] acetate has a molecular weight of 526.93 g/mol, XLogP of 8.56, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-methylphenyl)sulfanylhexyl] acetate is sourced from PubChem (CID 10951531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).