[(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl] thiocyanate

C14H20NO3PS — CID 101252441

IUPAC[(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl] thiocyanate
SMILESCC(C)OP(=O)(OC(C)C)[C@H](SC#N)c1ccccc1
InChIInChI=1S/C14H20NO3PS/c1-11(2)17-19(16,18-12(3)4)14(20-10-15)13-8-6-5-7-9-13/h5-9,11-12,14H,1-4H3/t14-/m1/s1
InChIKeyWFOPQZNPFATVRB-CQSZACIVSA-N
MW313.36 g/mol
LogP4.94
Rot. Bonds7

About [(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl] thiocyanate

[(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl] thiocyanate (PubChem CID 101252441) has the molecular formula C14H20NO3PS and a molecular weight of 313.36 g/mol. Its IUPAC name is [(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl] thiocyanate.

Molecular Properties

Compound Name[(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl] thiocyanate
PubChem CID101252441
Molecular FormulaC14H20NO3PS
Molecular Weight313.36 g/mol
Exact Mass313.09
IUPAC Name[(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl] thiocyanate
SMILESCC(C)OP(=O)(OC(C)C)[C@H](SC#N)c1ccccc1
InChIInChI=1S/C14H20NO3PS/c1-11(2)17-19(16,18-12(3)4)14(20-10-15)13-8-6-5-7-9-13/h5-9,11-12,14H,1-4H3/t14-/m1/s1
InChIKeyWFOPQZNPFATVRB-CQSZACIVSA-N
XLogP4.94
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl] thiocyanate?
The IUPAC name of [(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl] thiocyanate (CID 101252441) is [(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl] thiocyanate.
What is the SMILES notation for [(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl] thiocyanate?
The canonical SMILES for [(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl] thiocyanate is CC(C)OP(=O)(OC(C)C)[C@H](SC#N)c1ccccc1.
What is the InChIKey of [(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl] thiocyanate?
The InChIKey is WFOPQZNPFATVRB-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20NO3PS/c1-11(2)17-19(16,18-12(3)4)14(20-10-15)13-8-6-5-7-9-13/h5-9,11-12,14H,1-4H3/t14-/m1/s1.
What are the key properties of [(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl] thiocyanate?
[(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl] thiocyanate has a molecular weight of 313.36 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl] thiocyanate is sourced from PubChem (CID 101252441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).