CID 89063405

C8H16B2O5PS — CID 89063405

IUPAC—
SMILES[B][B]C1CC(OP(=O)(O)SCC)C(COC)O1
InChIInChI=1S/C8H16B2O5PS/c1-3-17-16(11,12)15-6-4-8(10-9)14-7(6)5-13-2/h6-8H,3-5H2,1-2H3,(H,11,12)
InChIKeyGKXUYHPMSRWUGX-UHFFFAOYSA-N
MW276.88 g/mol
LogP0.77
Rot. Bonds7

About CID 89063405

CID 89063405 (PubChem CID 89063405) has the molecular formula C8H16B2O5PS and a molecular weight of 276.88 g/mol.

Molecular Properties

Compound NameCID 89063405
PubChem CID89063405
Molecular FormulaC8H16B2O5PS
Molecular Weight276.88 g/mol
Exact Mass277.06
IUPAC Name—
SMILES[B][B]C1CC(OP(=O)(O)SCC)C(COC)O1
InChIInChI=1S/C8H16B2O5PS/c1-3-17-16(11,12)15-6-4-8(10-9)14-7(6)5-13-2/h6-8H,3-5H2,1-2H3,(H,11,12)
InChIKeyGKXUYHPMSRWUGX-UHFFFAOYSA-N
XLogP0.77
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.88
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89063405?
The IUPAC name of CID 89063405 (CID 89063405) is not available.
What is the SMILES notation for CID 89063405?
The canonical SMILES for CID 89063405 is [B][B]C1CC(OP(=O)(O)SCC)C(COC)O1.
What is the InChIKey of CID 89063405?
The InChIKey is GKXUYHPMSRWUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16B2O5PS/c1-3-17-16(11,12)15-6-4-8(10-9)14-7(6)5-13-2/h6-8H,3-5H2,1-2H3,(H,11,12).
What are the key properties of CID 89063405?
CID 89063405 has a molecular weight of 276.88 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89063405 is sourced from PubChem (CID 89063405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).