S-(2-hydroxyethyl) 5-[hydroxy(dimethyl)silyl]-2,2,5-trimethylhexanethioate

C13H28O3SSi — CID 90077400

IUPACS-(2-hydroxyethyl) 5-[hydroxy(dimethyl)silyl]-2,2,5-trimethylhexanethioate
SMILESCC(C)(CCC(C)(C)[Si](C)(C)O)C(=O)SCCO
InChIInChI=1S/C13H28O3SSi/c1-12(2,11(15)17-10-9-14)7-8-13(3,4)18(5,6)16/h14,16H,7-10H2,1-6H3
InChIKeyZBYSMQKTQGZIEW-UHFFFAOYSA-N
MW292.52 g/mol
LogP3.02
Rot. Bonds7

About S-(2-hydroxyethyl) 5-[hydroxy(dimethyl)silyl]-2,2,5-trimethylhexanethioate

S-(2-hydroxyethyl) 5-[hydroxy(dimethyl)silyl]-2,2,5-trimethylhexanethioate (PubChem CID 90077400) has the molecular formula C13H28O3SSi and a molecular weight of 292.52 g/mol. Its IUPAC name is S-(2-hydroxyethyl) 5-[hydroxy(dimethyl)silyl]-2,2,5-trimethylhexanethioate.

Molecular Properties

Compound NameS-(2-hydroxyethyl) 5-[hydroxy(dimethyl)silyl]-2,2,5-trimethylhexanethioate
PubChem CID90077400
Molecular FormulaC13H28O3SSi
Molecular Weight292.52 g/mol
Exact Mass292.15
IUPAC NameS-(2-hydroxyethyl) 5-[hydroxy(dimethyl)silyl]-2,2,5-trimethylhexanethioate
SMILESCC(C)(CCC(C)(C)[Si](C)(C)O)C(=O)SCCO
InChIInChI=1S/C13H28O3SSi/c1-12(2,11(15)17-10-9-14)7-8-13(3,4)18(5,6)16/h14,16H,7-10H2,1-6H3
InChIKeyZBYSMQKTQGZIEW-UHFFFAOYSA-N
XLogP3.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.52
LogP ≤ 53.02
H-Bond Donors ≤ 52
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-(2-hydroxyethyl) 5-[hydroxy(dimethyl)silyl]-2,2,5-trimethylhexanethioate?
The IUPAC name of S-(2-hydroxyethyl) 5-[hydroxy(dimethyl)silyl]-2,2,5-trimethylhexanethioate (CID 90077400) is S-(2-hydroxyethyl) 5-[hydroxy(dimethyl)silyl]-2,2,5-trimethylhexanethioate.
What is the SMILES notation for S-(2-hydroxyethyl) 5-[hydroxy(dimethyl)silyl]-2,2,5-trimethylhexanethioate?
The canonical SMILES for S-(2-hydroxyethyl) 5-[hydroxy(dimethyl)silyl]-2,2,5-trimethylhexanethioate is CC(C)(CCC(C)(C)[Si](C)(C)O)C(=O)SCCO.
What is the InChIKey of S-(2-hydroxyethyl) 5-[hydroxy(dimethyl)silyl]-2,2,5-trimethylhexanethioate?
The InChIKey is ZBYSMQKTQGZIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3SSi/c1-12(2,11(15)17-10-9-14)7-8-13(3,4)18(5,6)16/h14,16H,7-10H2,1-6H3.
What are the key properties of S-(2-hydroxyethyl) 5-[hydroxy(dimethyl)silyl]-2,2,5-trimethylhexanethioate?
S-(2-hydroxyethyl) 5-[hydroxy(dimethyl)silyl]-2,2,5-trimethylhexanethioate has a molecular weight of 292.52 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-hydroxyethyl) 5-[hydroxy(dimethyl)silyl]-2,2,5-trimethylhexanethioate is sourced from PubChem (CID 90077400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).