5-chloro-2-(3-chloropropyl)-2-diphenylphosphinothioylpentanenitrile

C20H22Cl2NPS — CID 100986446

IUPAC5-chloro-2-(3-chloropropyl)-2-diphenylphosphinothioylpentanenitrile
SMILESN#CC(CCCCl)(CCCCl)P(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22Cl2NPS/c21-15-7-13-20(17-23,14-8-16-22)24(25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12H,7-8,13-16H2
InChIKeyQLSFWEJUYPXGCR-UHFFFAOYSA-N
MW410.35 g/mol
LogP5.42
Rot. Bonds9

About 5-chloro-2-(3-chloropropyl)-2-diphenylphosphinothioylpentanenitrile

5-chloro-2-(3-chloropropyl)-2-diphenylphosphinothioylpentanenitrile (PubChem CID 100986446) has the molecular formula C20H22Cl2NPS and a molecular weight of 410.35 g/mol. Its IUPAC name is 5-chloro-2-(3-chloropropyl)-2-diphenylphosphinothioylpentanenitrile.

Molecular Properties

Compound Name5-chloro-2-(3-chloropropyl)-2-diphenylphosphinothioylpentanenitrile
PubChem CID100986446
Molecular FormulaC20H22Cl2NPS
Molecular Weight410.35 g/mol
Exact Mass409.06
IUPAC Name5-chloro-2-(3-chloropropyl)-2-diphenylphosphinothioylpentanenitrile
SMILESN#CC(CCCCl)(CCCCl)P(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22Cl2NPS/c21-15-7-13-20(17-23,14-8-16-22)24(25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12H,7-8,13-16H2
InChIKeyQLSFWEJUYPXGCR-UHFFFAOYSA-N
XLogP5.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.35
LogP ≤ 55.42
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-(3-chloropropyl)-2-diphenylphosphinothioylpentanenitrile?
The IUPAC name of 5-chloro-2-(3-chloropropyl)-2-diphenylphosphinothioylpentanenitrile (CID 100986446) is 5-chloro-2-(3-chloropropyl)-2-diphenylphosphinothioylpentanenitrile.
What is the SMILES notation for 5-chloro-2-(3-chloropropyl)-2-diphenylphosphinothioylpentanenitrile?
The canonical SMILES for 5-chloro-2-(3-chloropropyl)-2-diphenylphosphinothioylpentanenitrile is N#CC(CCCCl)(CCCCl)P(=S)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-chloro-2-(3-chloropropyl)-2-diphenylphosphinothioylpentanenitrile?
The InChIKey is QLSFWEJUYPXGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2NPS/c21-15-7-13-20(17-23,14-8-16-22)24(25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12H,7-8,13-16H2.
What are the key properties of 5-chloro-2-(3-chloropropyl)-2-diphenylphosphinothioylpentanenitrile?
5-chloro-2-(3-chloropropyl)-2-diphenylphosphinothioylpentanenitrile has a molecular weight of 410.35 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-chloropropyl)-2-diphenylphosphinothioylpentanenitrile is sourced from PubChem (CID 100986446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).