3-dimethoxyphosphorylsulfanylpropanenitrile

C5H10NO3PS — CID 23553412

IUPAC3-dimethoxyphosphorylsulfanylpropanenitrile
SMILESCOP(=O)(OC)SCCC#N
InChIInChI=1S/C5H10NO3PS/c1-8-10(7,9-2)11-5-3-4-6/h3,5H2,1-2H3
InChIKeyLQZHQOGJJLZYJR-UHFFFAOYSA-N
MW195.18 g/mol
LogP2.03
Rot. Bonds5

About 3-dimethoxyphosphorylsulfanylpropanenitrile

3-dimethoxyphosphorylsulfanylpropanenitrile (PubChem CID 23553412) has the molecular formula C5H10NO3PS and a molecular weight of 195.18 g/mol. Its IUPAC name is 3-dimethoxyphosphorylsulfanylpropanenitrile.

Molecular Properties

Compound Name3-dimethoxyphosphorylsulfanylpropanenitrile
PubChem CID23553412
Molecular FormulaC5H10NO3PS
Molecular Weight195.18 g/mol
Exact Mass195.01
IUPAC Name3-dimethoxyphosphorylsulfanylpropanenitrile
SMILESCOP(=O)(OC)SCCC#N
InChIInChI=1S/C5H10NO3PS/c1-8-10(7,9-2)11-5-3-4-6/h3,5H2,1-2H3
InChIKeyLQZHQOGJJLZYJR-UHFFFAOYSA-N
XLogP2.03
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dimethoxyphosphorylsulfanylpropanenitrile?
The IUPAC name of 3-dimethoxyphosphorylsulfanylpropanenitrile (CID 23553412) is 3-dimethoxyphosphorylsulfanylpropanenitrile.
What is the SMILES notation for 3-dimethoxyphosphorylsulfanylpropanenitrile?
The canonical SMILES for 3-dimethoxyphosphorylsulfanylpropanenitrile is COP(=O)(OC)SCCC#N.
What is the InChIKey of 3-dimethoxyphosphorylsulfanylpropanenitrile?
The InChIKey is LQZHQOGJJLZYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10NO3PS/c1-8-10(7,9-2)11-5-3-4-6/h3,5H2,1-2H3.
What are the key properties of 3-dimethoxyphosphorylsulfanylpropanenitrile?
3-dimethoxyphosphorylsulfanylpropanenitrile has a molecular weight of 195.18 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethoxyphosphorylsulfanylpropanenitrile is sourced from PubChem (CID 23553412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).