2-butyl-2-diphenylphosphinothioylhexanenitrile

C22H28NPS — CID 100954806

IUPAC2-butyl-2-diphenylphosphinothioylhexanenitrile
SMILESCCCCC(C#N)(CCCC)P(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28NPS/c1-3-5-17-22(19-23,18-6-4-2)24(25,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16H,3-6,17-18H2,1-2H3
InChIKeyODJGJPHSAKPJHW-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.76
Rot. Bonds9

About 2-butyl-2-diphenylphosphinothioylhexanenitrile

2-butyl-2-diphenylphosphinothioylhexanenitrile (PubChem CID 100954806) has the molecular formula C22H28NPS and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-butyl-2-diphenylphosphinothioylhexanenitrile.

Molecular Properties

Compound Name2-butyl-2-diphenylphosphinothioylhexanenitrile
PubChem CID100954806
Molecular FormulaC22H28NPS
Molecular Weight369.51 g/mol
Exact Mass369.17
IUPAC Name2-butyl-2-diphenylphosphinothioylhexanenitrile
SMILESCCCCC(C#N)(CCCC)P(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28NPS/c1-3-5-17-22(19-23,18-6-4-2)24(25,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16H,3-6,17-18H2,1-2H3
InChIKeyODJGJPHSAKPJHW-UHFFFAOYSA-N
XLogP5.76
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-diphenylphosphinothioylhexanenitrile?
The IUPAC name of 2-butyl-2-diphenylphosphinothioylhexanenitrile (CID 100954806) is 2-butyl-2-diphenylphosphinothioylhexanenitrile.
What is the SMILES notation for 2-butyl-2-diphenylphosphinothioylhexanenitrile?
The canonical SMILES for 2-butyl-2-diphenylphosphinothioylhexanenitrile is CCCCC(C#N)(CCCC)P(=S)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-butyl-2-diphenylphosphinothioylhexanenitrile?
The InChIKey is ODJGJPHSAKPJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28NPS/c1-3-5-17-22(19-23,18-6-4-2)24(25,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16H,3-6,17-18H2,1-2H3.
What are the key properties of 2-butyl-2-diphenylphosphinothioylhexanenitrile?
2-butyl-2-diphenylphosphinothioylhexanenitrile has a molecular weight of 369.51 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-diphenylphosphinothioylhexanenitrile is sourced from PubChem (CID 100954806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).