propan-2-yl 2-di(propan-2-yloxy)phosphoryl-2-thiocyanatoacetate

C12H22NO5PS — CID 10871016

IUPACpropan-2-yl 2-di(propan-2-yloxy)phosphoryl-2-thiocyanatoacetate
SMILESCC(C)OC(=O)C(SC#N)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C12H22NO5PS/c1-8(2)16-11(14)12(20-7-13)19(15,17-9(3)4)18-10(5)6/h8-10,12H,1-6H3
InChIKeyLRZAJWOMZISRAK-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.52
Rot. Bonds8

About propan-2-yl 2-di(propan-2-yloxy)phosphoryl-2-thiocyanatoacetate

propan-2-yl 2-di(propan-2-yloxy)phosphoryl-2-thiocyanatoacetate (PubChem CID 10871016) has the molecular formula C12H22NO5PS and a molecular weight of 323.35 g/mol. Its IUPAC name is propan-2-yl 2-di(propan-2-yloxy)phosphoryl-2-thiocyanatoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-di(propan-2-yloxy)phosphoryl-2-thiocyanatoacetate
PubChem CID10871016
Molecular FormulaC12H22NO5PS
Molecular Weight323.35 g/mol
Exact Mass323.10
IUPAC Namepropan-2-yl 2-di(propan-2-yloxy)phosphoryl-2-thiocyanatoacetate
SMILESCC(C)OC(=O)C(SC#N)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C12H22NO5PS/c1-8(2)16-11(14)12(20-7-13)19(15,17-9(3)4)18-10(5)6/h8-10,12H,1-6H3
InChIKeyLRZAJWOMZISRAK-UHFFFAOYSA-N
XLogP3.52
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 propan-2-yl 2-di(propan-2-yloxy)phosphoryl-2-thiocyanatoacetate?
The IUPAC name of propan-2-yl 2-di(propan-2-yloxy)phosphoryl-2-thiocyanatoacetate (CID 10871016) is propan-2-yl 2-di(propan-2-yloxy)phosphoryl-2-thiocyanatoacetate.
What is the SMILES notation for propan-2-yl 2-di(propan-2-yloxy)phosphoryl-2-thiocyanatoacetate?
The canonical SMILES for propan-2-yl 2-di(propan-2-yloxy)phosphoryl-2-thiocyanatoacetate is CC(C)OC(=O)C(SC#N)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of propan-2-yl 2-di(propan-2-yloxy)phosphoryl-2-thiocyanatoacetate?
The InChIKey is LRZAJWOMZISRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO5PS/c1-8(2)16-11(14)12(20-7-13)19(15,17-9(3)4)18-10(5)6/h8-10,12H,1-6H3.
What are the key properties of propan-2-yl 2-di(propan-2-yloxy)phosphoryl-2-thiocyanatoacetate?
propan-2-yl 2-di(propan-2-yloxy)phosphoryl-2-thiocyanatoacetate has a molecular weight of 323.35 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-di(propan-2-yloxy)phosphoryl-2-thiocyanatoacetate is sourced from PubChem (CID 10871016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).