4-[4-(8-diethoxyphosphinothioyloxyoctoxy)phenyl]benzonitrile

C25H34NO4PS — CID 163791935

IUPAC4-[4-(8-diethoxyphosphinothioyloxyoctoxy)phenyl]benzonitrile
SMILESCCOP(=S)(OCC)OCCCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H34NO4PS/c1-3-28-31(32,29-4-2)30-20-10-8-6-5-7-9-19-27-25-17-15-24(16-18-25)23-13-11-22(21-26)12-14-23/h11-18H,3-10,19-20H2,1-2H3
InChIKeyMXNKMYIMSVLKLP-UHFFFAOYSA-N
MW475.59 g/mol
LogP7.26
Rot. Bonds16

About 4-[4-(8-diethoxyphosphinothioyloxyoctoxy)phenyl]benzonitrile

4-[4-(8-diethoxyphosphinothioyloxyoctoxy)phenyl]benzonitrile (PubChem CID 163791935) has the molecular formula C25H34NO4PS and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-[4-(8-diethoxyphosphinothioyloxyoctoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(8-diethoxyphosphinothioyloxyoctoxy)phenyl]benzonitrile
PubChem CID163791935
Molecular FormulaC25H34NO4PS
Molecular Weight475.59 g/mol
Exact Mass475.19
IUPAC Name4-[4-(8-diethoxyphosphinothioyloxyoctoxy)phenyl]benzonitrile
SMILESCCOP(=S)(OCC)OCCCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H34NO4PS/c1-3-28-31(32,29-4-2)30-20-10-8-6-5-7-9-19-27-25-17-15-24(16-18-25)23-13-11-22(21-26)12-14-23/h11-18H,3-10,19-20H2,1-2H3
InChIKeyMXNKMYIMSVLKLP-UHFFFAOYSA-N
XLogP7.26
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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CID 15322371
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CID 19021371
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
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4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile
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4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
CID 102084171
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile
CID 102424245
4-[4-[10-[dimethyl(trimethylsilyl)silyl]decoxy]phenyl]benzonitrile
CID 102198253
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
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CID 101464591

Frequently Asked Questions

What is the IUPAC name of 4-[4-(8-diethoxyphosphinothioyloxyoctoxy)phenyl]benzonitrile?
The IUPAC name of 4-[4-(8-diethoxyphosphinothioyloxyoctoxy)phenyl]benzonitrile (CID 163791935) is 4-[4-(8-diethoxyphosphinothioyloxyoctoxy)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(8-diethoxyphosphinothioyloxyoctoxy)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(8-diethoxyphosphinothioyloxyoctoxy)phenyl]benzonitrile is CCOP(=S)(OCC)OCCCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-(8-diethoxyphosphinothioyloxyoctoxy)phenyl]benzonitrile?
The InChIKey is MXNKMYIMSVLKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34NO4PS/c1-3-28-31(32,29-4-2)30-20-10-8-6-5-7-9-19-27-25-17-15-24(16-18-25)23-13-11-22(21-26)12-14-23/h11-18H,3-10,19-20H2,1-2H3.
What are the key properties of 4-[4-(8-diethoxyphosphinothioyloxyoctoxy)phenyl]benzonitrile?
4-[4-(8-diethoxyphosphinothioyloxyoctoxy)phenyl]benzonitrile has a molecular weight of 475.59 g/mol, XLogP of 7.26, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(8-diethoxyphosphinothioyloxyoctoxy)phenyl]benzonitrile is sourced from PubChem (CID 163791935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).