4-[phenyl(propoxy)phosphinothioyl]oxybenzonitrile

C16H16NO2PS — CID 3044916

IUPAC4-[phenyl(propoxy)phosphinothioyl]oxybenzonitrile
SMILESCCCOP(=S)(Oc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C16H16NO2PS/c1-2-12-18-20(21,16-6-4-3-5-7-16)19-15-10-8-14(13-17)9-11-15/h3-11H,2,12H2,1H3
InChIKeyHORQTRMCYAKYIM-UHFFFAOYSA-N
MW317.35 g/mol
LogP4.00
Rot. Bonds6

About 4-[phenyl(propoxy)phosphinothioyl]oxybenzonitrile

4-[phenyl(propoxy)phosphinothioyl]oxybenzonitrile (PubChem CID 3044916) has the molecular formula C16H16NO2PS and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[phenyl(propoxy)phosphinothioyl]oxybenzonitrile.

Molecular Properties

Compound Name4-[phenyl(propoxy)phosphinothioyl]oxybenzonitrile
PubChem CID3044916
Molecular FormulaC16H16NO2PS
Molecular Weight317.35 g/mol
Exact Mass317.06
IUPAC Name4-[phenyl(propoxy)phosphinothioyl]oxybenzonitrile
SMILESCCCOP(=S)(Oc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C16H16NO2PS/c1-2-12-18-20(21,16-6-4-3-5-7-16)19-15-10-8-14(13-17)9-11-15/h3-11H,2,12H2,1H3
InChIKeyHORQTRMCYAKYIM-UHFFFAOYSA-N
XLogP4.00
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutoxy-phenyl-sulfanylidene-lambda5-phosphane
CID 10968132
(4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane
CID 71409695
4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile
CID 18783591
4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile
CID 101396181
4-[ethoxy(propylsulfanyl)phosphinothioyl]oxybenzonitrile
CID 12941246
butoxy-chloro-phenyl-sulfanylidene-λ5-phosphane
CID 23412949
4-decoxybenzonitrile
CID 19021371
4-[butoxy(methyl)phosphoryl]benzonitrile
CID 13301466
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
tris(4-cyanophenyl) phosphate
CID 23192181
4-[4-(8-diethoxyphosphinothioyloxyoctoxy)phenyl]benzonitrile
CID 163791935
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691

Frequently Asked Questions

What is the IUPAC name of 4-[phenyl(propoxy)phosphinothioyl]oxybenzonitrile?
The IUPAC name of 4-[phenyl(propoxy)phosphinothioyl]oxybenzonitrile (CID 3044916) is 4-[phenyl(propoxy)phosphinothioyl]oxybenzonitrile.
What is the SMILES notation for 4-[phenyl(propoxy)phosphinothioyl]oxybenzonitrile?
The canonical SMILES for 4-[phenyl(propoxy)phosphinothioyl]oxybenzonitrile is CCCOP(=S)(Oc1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of 4-[phenyl(propoxy)phosphinothioyl]oxybenzonitrile?
The InChIKey is HORQTRMCYAKYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NO2PS/c1-2-12-18-20(21,16-6-4-3-5-7-16)19-15-10-8-14(13-17)9-11-15/h3-11H,2,12H2,1H3.
What are the key properties of 4-[phenyl(propoxy)phosphinothioyl]oxybenzonitrile?
4-[phenyl(propoxy)phosphinothioyl]oxybenzonitrile has a molecular weight of 317.35 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[phenyl(propoxy)phosphinothioyl]oxybenzonitrile is sourced from PubChem (CID 3044916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).