CID 87098752

C9H20O3SSi — CID 87098752

IUPAC—
SMILESCCCOC(OCCC)O[Si]CCS
InChIInChI=1S/C9H20O3SSi/c1-3-5-10-9(11-6-4-2)12-14-8-7-13/h9,13H,3-8H2,1-2H3
InChIKeyHNYIXWZIKVVTMR-UHFFFAOYSA-N
MW236.41 g/mol
LogP2.11
Rot. Bonds10

About CID 87098752

CID 87098752 (PubChem CID 87098752) has the molecular formula C9H20O3SSi and a molecular weight of 236.41 g/mol.

Molecular Properties

Compound NameCID 87098752
PubChem CID87098752
Molecular FormulaC9H20O3SSi
Molecular Weight236.41 g/mol
Exact Mass236.09
IUPAC Name—
SMILESCCCOC(OCCC)O[Si]CCS
InChIInChI=1S/C9H20O3SSi/c1-3-5-10-9(11-6-4-2)12-14-8-7-13/h9,13H,3-8H2,1-2H3
InChIKeyHNYIXWZIKVVTMR-UHFFFAOYSA-N
XLogP2.11
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87098752?
The IUPAC name of CID 87098752 (CID 87098752) is not available.
What is the SMILES notation for CID 87098752?
The canonical SMILES for CID 87098752 is CCCOC(OCCC)O[Si]CCS.
What is the InChIKey of CID 87098752?
The InChIKey is HNYIXWZIKVVTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3SSi/c1-3-5-10-9(11-6-4-2)12-14-8-7-13/h9,13H,3-8H2,1-2H3.
What are the key properties of CID 87098752?
CID 87098752 has a molecular weight of 236.41 g/mol, XLogP of 2.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87098752 is sourced from PubChem (CID 87098752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).