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

C13H28O3SSi — CID 14930976

IUPACS-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanethioate
SMILESCCSC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CC
InChIInChI=1S/C13H28O3SSi/c1-8-10(14)11(12(15)17-9-2)16-18(6,7)13(3,4)5/h10-11,14H,8-9H2,1-7H3/t10-,11+/m1/s1
InChIKeyZXUAUKXRPNNOAG-MNOVXSKESA-N
MW292.52 g/mol
LogP3.43
Rot. Bonds6

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

S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanethioate (PubChem CID 14930976) has the molecular formula C13H28O3SSi and a molecular weight of 292.52 g/mol. Its IUPAC name is S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanethioate.

Molecular Properties

Compound NameS-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanethioate
PubChem CID14930976
Molecular FormulaC13H28O3SSi
Molecular Weight292.52 g/mol
Exact Mass292.15
IUPAC NameS-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanethioate
SMILESCCSC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CC
InChIInChI=1S/C13H28O3SSi/c1-8-10(14)11(12(15)17-9-2)16-18(6,7)13(3,4)5/h10-11,14H,8-9H2,1-7H3/t10-,11+/m1/s1
InChIKeyZXUAUKXRPNNOAG-MNOVXSKESA-N
XLogP3.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.52
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanethioate?
The IUPAC name of S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanethioate (CID 14930976) is S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanethioate.
What is the SMILES notation for S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanethioate?
The canonical SMILES for S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanethioate is CCSC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CC.
What is the InChIKey of S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanethioate?
The InChIKey is ZXUAUKXRPNNOAG-MNOVXSKESA-N. The full InChI is InChI=1S/C13H28O3SSi/c1-8-10(14)11(12(15)17-9-2)16-18(6,7)13(3,4)5/h10-11,14H,8-9H2,1-7H3/t10-,11+/m1/s1.
What are the key properties of S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanethioate?
S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanethioate has a molecular weight of 292.52 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanethioate is sourced from PubChem (CID 14930976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).