[1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate

C9H9ClNPS — CID 175190095

IUPAC[1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate
SMILESN#CSC(CP)c1cccc(Cl)c1
InChIInChI=1S/C9H9ClNPS/c10-8-3-1-2-7(4-8)9(5-12)13-6-11/h1-4,9H,5,12H2
InChIKeyIWRJGHQTQVTWJT-UHFFFAOYSA-N
MW229.67 g/mol
LogP3.47
Rot. Bonds3

About [1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate

[1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate (PubChem CID 175190095) has the molecular formula C9H9ClNPS and a molecular weight of 229.67 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate
PubChem CID175190095
Molecular FormulaC9H9ClNPS
Molecular Weight229.67 g/mol
Exact Mass228.99
IUPAC Name[1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate
SMILESN#CSC(CP)c1cccc(Cl)c1
InChIInChI=1S/C9H9ClNPS/c10-8-3-1-2-7(4-8)9(5-12)13-6-11/h1-4,9H,5,12H2
InChIKeyIWRJGHQTQVTWJT-UHFFFAOYSA-N
XLogP3.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3-chlorophenyl)-2-thiocyanatoethyl] thiocyanate
CID 11425345
(2R)-2-(3-chlorophenyl)butanenitrile
CID 175457455
[(1S)-2-(2,5-dichlorophenyl)-1-phenylethyl] thiocyanate
CID 2303123
4-(3-chlorophenyl)pentanenitrile
CID 83924586
3-(3-chlorophenyl)pentanenitrile
CID 83685399
2-(3-chlorophenyl)-3-trimethylsilylpropanenitrile
CID 11031921
[(1R)-1-(3-chlorophenyl)ethyl]cyanamide
CID 81372417
3-(3-chlorophenyl)-3-hydroxypropanenitrile
CID 13004554
(2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile
CID 28699729
2-(3-chlorophenyl)-3-methylhexanenitrile
CID 107886154
[(3-chlorophenyl)-cyanomethyl]azanium chloride
CID 11206472
1-(3-chlorophenyl)-2-propan-2-ylsulfanylethanol
CID 65132101

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate?
The IUPAC name of [1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate (CID 175190095) is [1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate.
What is the SMILES notation for [1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate?
The canonical SMILES for [1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate is N#CSC(CP)c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate?
The InChIKey is IWRJGHQTQVTWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClNPS/c10-8-3-1-2-7(4-8)9(5-12)13-6-11/h1-4,9H,5,12H2.
What are the key properties of [1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate?
[1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate has a molecular weight of 229.67 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate is sourced from PubChem (CID 175190095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).