[1-di(propan-2-yloxy)phosphoryl-2-hydroxyethenyl] thiocyanate

C9H16NO4PS — CID 23420643

IUPAC[1-di(propan-2-yloxy)phosphoryl-2-hydroxyethenyl] thiocyanate
SMILESCC(C)OP(=O)(OC(C)C)C(=CO)SC#N
InChIInChI=1S/C9H16NO4PS/c1-7(2)13-15(12,14-8(3)4)9(5-11)16-6-10/h5,7-8,11H,1-4H3
InChIKeyGUVBBLDMBLTGRY-UHFFFAOYSA-N
MW265.27 g/mol
LogP3.60
Rot. Bonds6

About [1-di(propan-2-yloxy)phosphoryl-2-hydroxyethenyl] thiocyanate

[1-di(propan-2-yloxy)phosphoryl-2-hydroxyethenyl] thiocyanate (PubChem CID 23420643) has the molecular formula C9H16NO4PS and a molecular weight of 265.27 g/mol. Its IUPAC name is [1-di(propan-2-yloxy)phosphoryl-2-hydroxyethenyl] thiocyanate.

Molecular Properties

Compound Name[1-di(propan-2-yloxy)phosphoryl-2-hydroxyethenyl] thiocyanate
PubChem CID23420643
Molecular FormulaC9H16NO4PS
Molecular Weight265.27 g/mol
Exact Mass265.05
IUPAC Name[1-di(propan-2-yloxy)phosphoryl-2-hydroxyethenyl] thiocyanate
SMILESCC(C)OP(=O)(OC(C)C)C(=CO)SC#N
InChIInChI=1S/C9H16NO4PS/c1-7(2)13-15(12,14-8(3)4)9(5-11)16-6-10/h5,7-8,11H,1-4H3
InChIKeyGUVBBLDMBLTGRY-UHFFFAOYSA-N
XLogP3.60
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-di(propan-2-yloxy)phosphoryl-2-hydroxyethenyl] thiocyanate?
The IUPAC name of [1-di(propan-2-yloxy)phosphoryl-2-hydroxyethenyl] thiocyanate (CID 23420643) is [1-di(propan-2-yloxy)phosphoryl-2-hydroxyethenyl] thiocyanate.
What is the SMILES notation for [1-di(propan-2-yloxy)phosphoryl-2-hydroxyethenyl] thiocyanate?
The canonical SMILES for [1-di(propan-2-yloxy)phosphoryl-2-hydroxyethenyl] thiocyanate is CC(C)OP(=O)(OC(C)C)C(=CO)SC#N.
What is the InChIKey of [1-di(propan-2-yloxy)phosphoryl-2-hydroxyethenyl] thiocyanate?
The InChIKey is GUVBBLDMBLTGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NO4PS/c1-7(2)13-15(12,14-8(3)4)9(5-11)16-6-10/h5,7-8,11H,1-4H3.
What are the key properties of [1-di(propan-2-yloxy)phosphoryl-2-hydroxyethenyl] thiocyanate?
[1-di(propan-2-yloxy)phosphoryl-2-hydroxyethenyl] thiocyanate has a molecular weight of 265.27 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-di(propan-2-yloxy)phosphoryl-2-hydroxyethenyl] thiocyanate is sourced from PubChem (CID 23420643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).