S-ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanethioate

C14H30O3SSi — CID 102374118

IUPACS-ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanethioate
SMILESCCSC(=O)[C@H](C)[C@@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H30O3SSi/c1-9-18-13(16)10(2)12(15)11(3)17-19(7,8)14(4,5)6/h10-12,15H,9H2,1-8H3/t10-,11-,12-/m1/s1
InChIKeyNSXGPOJLENOZAA-IJLUTSLNSA-N
MW306.54 g/mol
LogP3.67
Rot. Bonds6

About S-ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanethioate

S-ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanethioate (PubChem CID 102374118) has the molecular formula C14H30O3SSi and a molecular weight of 306.54 g/mol. Its IUPAC name is S-ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanethioate.

Molecular Properties

Compound NameS-ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanethioate
PubChem CID102374118
Molecular FormulaC14H30O3SSi
Molecular Weight306.54 g/mol
Exact Mass306.17
IUPAC NameS-ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanethioate
SMILESCCSC(=O)[C@H](C)[C@@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H30O3SSi/c1-9-18-13(16)10(2)12(15)11(3)17-19(7,8)14(4,5)6/h10-12,15H,9H2,1-8H3/t10-,11-,12-/m1/s1
InChIKeyNSXGPOJLENOZAA-IJLUTSLNSA-N
XLogP3.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.54
LogP ≤ 53.67
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-ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate
CID 10850104
S-ethyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate
CID 134931464
S-octyl 2-[tert-butyl(dimethyl)silyl]oxypropanethioate
CID 101482188
S-ethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(furan-2-yl)-3-hydroxypropanethioate
CID 14930975
tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutanoate
CID 24741474
2-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoic acid
CID 14412199
2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-enoic acid
CID 123565815
(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one
CID 102064835
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoic acid
CID 100971723
(E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trichloro-6-hydroxyoct-4-en-3-one
CID 54592131
1-[tert-butyl(dimethyl)silyl]oxyethanol
CID 22038232
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethylbutan-1-ol
CID 10752078

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanethioate?
The IUPAC name of S-ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanethioate (CID 102374118) is S-ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanethioate.
What is the SMILES notation for S-ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanethioate?
The canonical SMILES for S-ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanethioate is CCSC(=O)[C@H](C)[C@@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of S-ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanethioate?
The InChIKey is NSXGPOJLENOZAA-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H30O3SSi/c1-9-18-13(16)10(2)12(15)11(3)17-19(7,8)14(4,5)6/h10-12,15H,9H2,1-8H3/t10-,11-,12-/m1/s1.
What are the key properties of S-ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanethioate?
S-ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanethioate has a molecular weight of 306.54 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanethioate is sourced from PubChem (CID 102374118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).