S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate

C14H22O2SSi — CID 59365618

IUPACS-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate
SMILESCCO[Si](C)(C)CCCSC(=O)c1ccccc1
InChIInChI=1S/C14H22O2SSi/c1-4-16-18(2,3)12-8-11-17-14(15)13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12H2,1-3H3
InChIKeyLGPSWQGNWYJKAK-UHFFFAOYSA-N
MW282.48 g/mol
LogP4.19
Rot. Bonds7

About S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate

S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate (PubChem CID 59365618) has the molecular formula C14H22O2SSi and a molecular weight of 282.48 g/mol. Its IUPAC name is S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate
PubChem CID59365618
Molecular FormulaC14H22O2SSi
Molecular Weight282.48 g/mol
Exact Mass282.11
IUPAC NameS-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate
SMILESCCO[Si](C)(C)CCCSC(=O)c1ccccc1
InChIInChI=1S/C14H22O2SSi/c1-4-16-18(2,3)12-8-11-17-14(15)13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12H2,1-3H3
InChIKeyLGPSWQGNWYJKAK-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 54.19
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': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate?
The IUPAC name of S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate (CID 59365618) is S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate.
What is the SMILES notation for S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate?
The canonical SMILES for S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate is CCO[Si](C)(C)CCCSC(=O)c1ccccc1.
What is the InChIKey of S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate?
The InChIKey is LGPSWQGNWYJKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2SSi/c1-4-16-18(2,3)12-8-11-17-14(15)13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12H2,1-3H3.
What are the key properties of S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate?
S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate has a molecular weight of 282.48 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate is sourced from PubChem (CID 59365618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).