4-diethoxyphosphorylsulfanylbutanenitrile

C8H16NO3PS — CID 102373246

IUPAC4-diethoxyphosphorylsulfanylbutanenitrile
SMILESCCOP(=O)(OCC)SCCCC#N
InChIInChI=1S/C8H16NO3PS/c1-3-11-13(10,12-4-2)14-8-6-5-7-9/h3-6,8H2,1-2H3
InChIKeyJIBRJOZSLSUQCM-UHFFFAOYSA-N
MW237.26 g/mol
LogP3.20
Rot. Bonds8

About 4-diethoxyphosphorylsulfanylbutanenitrile

4-diethoxyphosphorylsulfanylbutanenitrile (PubChem CID 102373246) has the molecular formula C8H16NO3PS and a molecular weight of 237.26 g/mol. Its IUPAC name is 4-diethoxyphosphorylsulfanylbutanenitrile.

Molecular Properties

Compound Name4-diethoxyphosphorylsulfanylbutanenitrile
PubChem CID102373246
Molecular FormulaC8H16NO3PS
Molecular Weight237.26 g/mol
Exact Mass237.06
IUPAC Name4-diethoxyphosphorylsulfanylbutanenitrile
SMILESCCOP(=O)(OCC)SCCCC#N
InChIInChI=1S/C8H16NO3PS/c1-3-11-13(10,12-4-2)14-8-6-5-7-9/h3-6,8H2,1-2H3
InChIKeyJIBRJOZSLSUQCM-UHFFFAOYSA-N
XLogP3.20
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 53.20
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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Related Compounds

3-diethoxyphosphorylsulfanylpropyl(trimethyl)azanium
CID 10340737
1-diethoxyphosphorylsulfanyl-2-methylsulfanylethane
CID 24841778
5-diethoxyphosphorylpentanenitrile
CID 54374059
3-dimethoxyphosphorylsulfanylpropanenitrile
CID 23553412
2-diethoxyphosphorylsulfanylethyl(triethyl)azanium
CID 29997
2-[butylsulfanyl(ethoxy)phosphoryl]oxy-2-phenylacetonitrile
CID 13392543
2-cyanoethyl diethyl phosphate
CID 54310763
cyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane
CID 23173070
3-[methylaminomethoxy(2-methylbutan-2-yloxy)phosphoryl]sulfanylpropanenitrile
CID 138606352
methyl 3-diethoxyphosphorylsulfanylpropanoate
CID 12524678
2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile
CID 13392532
sodium 2-cyanoethyl(ethoxy)phosphinate
CID 110190928

Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphorylsulfanylbutanenitrile?
The IUPAC name of 4-diethoxyphosphorylsulfanylbutanenitrile (CID 102373246) is 4-diethoxyphosphorylsulfanylbutanenitrile.
What is the SMILES notation for 4-diethoxyphosphorylsulfanylbutanenitrile?
The canonical SMILES for 4-diethoxyphosphorylsulfanylbutanenitrile is CCOP(=O)(OCC)SCCCC#N.
What is the InChIKey of 4-diethoxyphosphorylsulfanylbutanenitrile?
The InChIKey is JIBRJOZSLSUQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO3PS/c1-3-11-13(10,12-4-2)14-8-6-5-7-9/h3-6,8H2,1-2H3.
What are the key properties of 4-diethoxyphosphorylsulfanylbutanenitrile?
4-diethoxyphosphorylsulfanylbutanenitrile has a molecular weight of 237.26 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphorylsulfanylbutanenitrile is sourced from PubChem (CID 102373246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).