3-dimethoxyphosphoryl-1-thia-4-azaspiro[4.4]nonane

C9H18NO3PS — CID 10800746

IUPAC3-dimethoxyphosphoryl-1-thia-4-azaspiro[4.4]nonane
SMILESCOP(=O)(OC)C1CSC2(CCCC2)N1
InChIInChI=1S/C9H18NO3PS/c1-12-14(11,13-2)8-7-15-9(10-8)5-3-4-6-9/h8,10H,3-7H2,1-2H3
InChIKeyUAWHNSLCSSEGDH-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.41
Rot. Bonds3

About 3-dimethoxyphosphoryl-1-thia-4-azaspiro[4.4]nonane

3-dimethoxyphosphoryl-1-thia-4-azaspiro[4.4]nonane (PubChem CID 10800746) has the molecular formula C9H18NO3PS and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-dimethoxyphosphoryl-1-thia-4-azaspiro[4.4]nonane.

Molecular Properties

Compound Name3-dimethoxyphosphoryl-1-thia-4-azaspiro[4.4]nonane
PubChem CID10800746
Molecular FormulaC9H18NO3PS
Molecular Weight251.29 g/mol
Exact Mass251.07
IUPAC Name3-dimethoxyphosphoryl-1-thia-4-azaspiro[4.4]nonane
SMILESCOP(=O)(OC)C1CSC2(CCCC2)N1
InChIInChI=1S/C9H18NO3PS/c1-12-14(11,13-2)8-7-15-9(10-8)5-3-4-6-9/h8,10H,3-7H2,1-2H3
InChIKeyUAWHNSLCSSEGDH-UHFFFAOYSA-N
XLogP2.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dimethoxyphosphoryl-1-thia-4-azaspiro[4.4]nonane?
The IUPAC name of 3-dimethoxyphosphoryl-1-thia-4-azaspiro[4.4]nonane (CID 10800746) is 3-dimethoxyphosphoryl-1-thia-4-azaspiro[4.4]nonane.
What is the SMILES notation for 3-dimethoxyphosphoryl-1-thia-4-azaspiro[4.4]nonane?
The canonical SMILES for 3-dimethoxyphosphoryl-1-thia-4-azaspiro[4.4]nonane is COP(=O)(OC)C1CSC2(CCCC2)N1.
What is the InChIKey of 3-dimethoxyphosphoryl-1-thia-4-azaspiro[4.4]nonane?
The InChIKey is UAWHNSLCSSEGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO3PS/c1-12-14(11,13-2)8-7-15-9(10-8)5-3-4-6-9/h8,10H,3-7H2,1-2H3.
What are the key properties of 3-dimethoxyphosphoryl-1-thia-4-azaspiro[4.4]nonane?
3-dimethoxyphosphoryl-1-thia-4-azaspiro[4.4]nonane has a molecular weight of 251.29 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethoxyphosphoryl-1-thia-4-azaspiro[4.4]nonane is sourced from PubChem (CID 10800746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).