S-tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-7-enethioate

C18H36O2SSi — CID 134881046

IUPACS-tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-7-enethioate
SMILESC=CCCC[C@@H](CC(=O)SC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O2SSi/c1-10-11-12-13-15(14-16(19)21-17(2,3)4)20-22(8,9)18(5,6)7/h10,15H,1,11-14H2,2-9H3/t15-/m0/s1
InChIKeyJWDDAUGLMNNLEO-HNNXBMFYSA-N
MW344.64 g/mol
LogP6.18
Rot. Bonds8

About S-tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-7-enethioate

S-tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-7-enethioate (PubChem CID 134881046) has the molecular formula C18H36O2SSi and a molecular weight of 344.64 g/mol. Its IUPAC name is S-tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-7-enethioate.

Molecular Properties

Compound NameS-tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-7-enethioate
PubChem CID134881046
Molecular FormulaC18H36O2SSi
Molecular Weight344.64 g/mol
Exact Mass344.22
IUPAC NameS-tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-7-enethioate
SMILESC=CCCC[C@@H](CC(=O)SC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O2SSi/c1-10-11-12-13-15(14-16(19)21-17(2,3)4)20-22(8,9)18(5,6)7/h10,15H,1,11-14H2,2-9H3/t15-/m0/s1
InChIKeyJWDDAUGLMNNLEO-HNNXBMFYSA-N
XLogP6.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.64
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[tert-butyl(dimethyl)silyl]oxydec-9-en-3-one
CID 134966731

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-7-enethioate?
The IUPAC name of S-tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-7-enethioate (CID 134881046) is S-tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-7-enethioate.
What is the SMILES notation for S-tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-7-enethioate?
The canonical SMILES for S-tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-7-enethioate is C=CCCC[C@@H](CC(=O)SC(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of S-tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-7-enethioate?
The InChIKey is JWDDAUGLMNNLEO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H36O2SSi/c1-10-11-12-13-15(14-16(19)21-17(2,3)4)20-22(8,9)18(5,6)7/h10,15H,1,11-14H2,2-9H3/t15-/m0/s1.
What are the key properties of S-tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-7-enethioate?
S-tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-7-enethioate has a molecular weight of 344.64 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-7-enethioate is sourced from PubChem (CID 134881046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).