CID 59539992

C8H16BO5PS — CID 59539992

IUPAC—
SMILES[B]C1CC(OP(=O)([O-])[SH2+])C(COC(C)C)O1
InChIInChI=1S/C8H16BO5PS/c1-5(2)12-4-7-6(3-8(9)13-7)14-15(10,11)16/h5-8H,3-4H2,1-2H3,(H2,10,11,16)
InChIKeyHBKKSTKGLBDRBY-UHFFFAOYSA-N
MW266.06 g/mol
LogP-0.44
Rot. Bonds5

About CID 59539992

CID 59539992 (PubChem CID 59539992) has the molecular formula C8H16BO5PS and a molecular weight of 266.06 g/mol.

Molecular Properties

Compound NameCID 59539992
PubChem CID59539992
Molecular FormulaC8H16BO5PS
Molecular Weight266.06 g/mol
Exact Mass266.05
IUPAC Name—
SMILES[B]C1CC(OP(=O)([O-])[SH2+])C(COC(C)C)O1
InChIInChI=1S/C8H16BO5PS/c1-5(2)12-4-7-6(3-8(9)13-7)14-15(10,11)16/h5-8H,3-4H2,1-2H3,(H2,10,11,16)
InChIKeyHBKKSTKGLBDRBY-UHFFFAOYSA-N
XLogP-0.44
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.06
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl-[(2R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-oxido-sulfanylidene-λ5-phosphane
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Frequently Asked Questions

What is the IUPAC name of CID 59539992?
The IUPAC name of CID 59539992 (CID 59539992) is not available.
What is the SMILES notation for CID 59539992?
The canonical SMILES for CID 59539992 is [B]C1CC(OP(=O)([O-])[SH2+])C(COC(C)C)O1.
What is the InChIKey of CID 59539992?
The InChIKey is HBKKSTKGLBDRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BO5PS/c1-5(2)12-4-7-6(3-8(9)13-7)14-15(10,11)16/h5-8H,3-4H2,1-2H3,(H2,10,11,16).
What are the key properties of CID 59539992?
CID 59539992 has a molecular weight of 266.06 g/mol, XLogP of -0.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59539992 is sourced from PubChem (CID 59539992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).