5-chloro-2-diphenylphosphinothioylpentanenitrile

C17H17ClNPS — CID 100986442

IUPAC5-chloro-2-diphenylphosphinothioylpentanenitrile
SMILESN#CC(CCCCl)P(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17ClNPS/c18-13-7-12-17(14-19)20(21,15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-13H2
InChIKeyWMYDDSFMESNERZ-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.03
Rot. Bonds6

About 5-chloro-2-diphenylphosphinothioylpentanenitrile

5-chloro-2-diphenylphosphinothioylpentanenitrile (PubChem CID 100986442) has the molecular formula C17H17ClNPS and a molecular weight of 333.82 g/mol. Its IUPAC name is 5-chloro-2-diphenylphosphinothioylpentanenitrile.

Molecular Properties

Compound Name5-chloro-2-diphenylphosphinothioylpentanenitrile
PubChem CID100986442
Molecular FormulaC17H17ClNPS
Molecular Weight333.82 g/mol
Exact Mass333.05
IUPAC Name5-chloro-2-diphenylphosphinothioylpentanenitrile
SMILESN#CC(CCCCl)P(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17ClNPS/c18-13-7-12-17(14-19)20(21,15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-13H2
InChIKeyWMYDDSFMESNERZ-UHFFFAOYSA-N
XLogP4.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-diphenylphosphinothioylpentanenitrile?
The IUPAC name of 5-chloro-2-diphenylphosphinothioylpentanenitrile (CID 100986442) is 5-chloro-2-diphenylphosphinothioylpentanenitrile.
What is the SMILES notation for 5-chloro-2-diphenylphosphinothioylpentanenitrile?
The canonical SMILES for 5-chloro-2-diphenylphosphinothioylpentanenitrile is N#CC(CCCCl)P(=S)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-chloro-2-diphenylphosphinothioylpentanenitrile?
The InChIKey is WMYDDSFMESNERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClNPS/c18-13-7-12-17(14-19)20(21,15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-13H2.
What are the key properties of 5-chloro-2-diphenylphosphinothioylpentanenitrile?
5-chloro-2-diphenylphosphinothioylpentanenitrile has a molecular weight of 333.82 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-diphenylphosphinothioylpentanenitrile is sourced from PubChem (CID 100986442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).