S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate

C16H34O3SSi — CID 134904173

IUPACS-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate
SMILESCCC[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)SC(C)(C)C
InChIInChI=1S/C16H34O3SSi/c1-10-11-12(17)13(14(18)20-15(2,3)4)19-21(8,9)16(5,6)7/h12-13,17H,10-11H2,1-9H3/t12-,13-/m0/s1
InChIKeyREKIEPAHGOPPHV-STQMWFEESA-N
MW334.60 g/mol
LogP4.60
Rot. Bonds6

About S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate

S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate (PubChem CID 134904173) has the molecular formula C16H34O3SSi and a molecular weight of 334.60 g/mol. Its IUPAC name is S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate.

Molecular Properties

Compound NameS-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate
PubChem CID134904173
Molecular FormulaC16H34O3SSi
Molecular Weight334.60 g/mol
Exact Mass334.20
IUPAC NameS-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate
SMILESCCC[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)SC(C)(C)C
InChIInChI=1S/C16H34O3SSi/c1-10-11-12(17)13(14(18)20-15(2,3)4)19-21(8,9)16(5,6)7/h12-13,17H,10-11H2,1-9H3/t12-,13-/m0/s1
InChIKeyREKIEPAHGOPPHV-STQMWFEESA-N
XLogP4.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate
CID 10861389
S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanethioate
CID 14930976
S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methylpentanethioate
CID 134904174
S-ethyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanethioate
CID 134931467
S-tert-butyl (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate
CID 44475732
S-ethyl (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanethioate
CID 101671988

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate?
The IUPAC name of S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate (CID 134904173) is S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate.
What is the SMILES notation for S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate?
The canonical SMILES for S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate is CCC[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate?
The InChIKey is REKIEPAHGOPPHV-STQMWFEESA-N. The full InChI is InChI=1S/C16H34O3SSi/c1-10-11-12(17)13(14(18)20-15(2,3)4)19-21(8,9)16(5,6)7/h12-13,17H,10-11H2,1-9H3/t12-,13-/m0/s1.
What are the key properties of S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate?
S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate has a molecular weight of 334.60 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate is sourced from PubChem (CID 134904173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).