S-tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-ynyl]hexanethioate

C22H44O2SSi2 — CID 10455282

IUPACS-tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-ynyl]hexanethioate
SMILESCCCC[C@@H](C(=O)SC(C)(C)C)[C@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O2SSi2/c1-13-14-15-18(20(23)25-21(2,3)4)19(16-17-26(8,9)10)24-27(11,12)22(5,6)7/h18-19H,13-15H2,1-12H3/t18-,19+/m1/s1
InChIKeyNMOQIIKOTAYCGA-MOPGFXCFSA-N
MW428.83 g/mol
LogP7.12
Rot. Bonds7

About S-tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-ynyl]hexanethioate

S-tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-ynyl]hexanethioate (PubChem CID 10455282) has the molecular formula C22H44O2SSi2 and a molecular weight of 428.83 g/mol. Its IUPAC name is S-tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-ynyl]hexanethioate.

Molecular Properties

Compound NameS-tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-ynyl]hexanethioate
PubChem CID10455282
Molecular FormulaC22H44O2SSi2
Molecular Weight428.83 g/mol
Exact Mass428.26
IUPAC NameS-tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-ynyl]hexanethioate
SMILESCCCC[C@@H](C(=O)SC(C)(C)C)[C@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O2SSi2/c1-13-14-15-18(20(23)25-21(2,3)4)19(16-17-26(8,9)10)24-27(11,12)22(5,6)7/h18-19H,13-15H2,1-12H3/t18-,19+/m1/s1
InChIKeyNMOQIIKOTAYCGA-MOPGFXCFSA-N
XLogP7.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.83
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-ynyl]hexanethioate?
The IUPAC name of S-tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-ynyl]hexanethioate (CID 10455282) is S-tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-ynyl]hexanethioate.
What is the SMILES notation for S-tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-ynyl]hexanethioate?
The canonical SMILES for S-tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-ynyl]hexanethioate is CCCC[C@@H](C(=O)SC(C)(C)C)[C@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of S-tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-ynyl]hexanethioate?
The InChIKey is NMOQIIKOTAYCGA-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H44O2SSi2/c1-13-14-15-18(20(23)25-21(2,3)4)19(16-17-26(8,9)10)24-27(11,12)22(5,6)7/h18-19H,13-15H2,1-12H3/t18-,19+/m1/s1.
What are the key properties of S-tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-ynyl]hexanethioate?
S-tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-ynyl]hexanethioate has a molecular weight of 428.83 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-ynyl]hexanethioate is sourced from PubChem (CID 10455282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).