4-[ethoxy(propylsulfanyl)phosphinothioyl]oxybenzonitrile

C12H16NO2PS2 — CID 12941246

IUPAC4-[ethoxy(propylsulfanyl)phosphinothioyl]oxybenzonitrile
SMILESCCCSP(=S)(OCC)Oc1ccc(C#N)cc1
InChIInChI=1S/C12H16NO2PS2/c1-3-9-18-16(17,14-4-2)15-12-7-5-11(10-13)6-8-12/h5-8H,3-4,9H2,1-2H3
InChIKeyHAJYHXZPXZEZIL-UHFFFAOYSA-N
MW301.37 g/mol
LogP4.34
Rot. Bonds7

About 4-[ethoxy(propylsulfanyl)phosphinothioyl]oxybenzonitrile

4-[ethoxy(propylsulfanyl)phosphinothioyl]oxybenzonitrile (PubChem CID 12941246) has the molecular formula C12H16NO2PS2 and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-[ethoxy(propylsulfanyl)phosphinothioyl]oxybenzonitrile.

Molecular Properties

Compound Name4-[ethoxy(propylsulfanyl)phosphinothioyl]oxybenzonitrile
PubChem CID12941246
Molecular FormulaC12H16NO2PS2
Molecular Weight301.37 g/mol
Exact Mass301.04
IUPAC Name4-[ethoxy(propylsulfanyl)phosphinothioyl]oxybenzonitrile
SMILESCCCSP(=S)(OCC)Oc1ccc(C#N)cc1
InChIInChI=1S/C12H16NO2PS2/c1-3-9-18-16(17,14-4-2)15-12-7-5-11(10-13)6-8-12/h5-8H,3-4,9H2,1-2H3
InChIKeyHAJYHXZPXZEZIL-UHFFFAOYSA-N
XLogP4.34
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 54.34
H-Bond Donors ≤ 50
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 4-[ethoxy(propylsulfanyl)phosphinothioyl]oxybenzonitrile?
The IUPAC name of 4-[ethoxy(propylsulfanyl)phosphinothioyl]oxybenzonitrile (CID 12941246) is 4-[ethoxy(propylsulfanyl)phosphinothioyl]oxybenzonitrile.
What is the SMILES notation for 4-[ethoxy(propylsulfanyl)phosphinothioyl]oxybenzonitrile?
The canonical SMILES for 4-[ethoxy(propylsulfanyl)phosphinothioyl]oxybenzonitrile is CCCSP(=S)(OCC)Oc1ccc(C#N)cc1.
What is the InChIKey of 4-[ethoxy(propylsulfanyl)phosphinothioyl]oxybenzonitrile?
The InChIKey is HAJYHXZPXZEZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO2PS2/c1-3-9-18-16(17,14-4-2)15-12-7-5-11(10-13)6-8-12/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 4-[ethoxy(propylsulfanyl)phosphinothioyl]oxybenzonitrile?
4-[ethoxy(propylsulfanyl)phosphinothioyl]oxybenzonitrile has a molecular weight of 301.37 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethoxy(propylsulfanyl)phosphinothioyl]oxybenzonitrile is sourced from PubChem (CID 12941246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).