(2-chloroethylimino-ethoxy-propylsulfanyl-λ5-phosphanyl) N-(2-phenylethyl)carbamate

C16H26ClN2O3PS — CID 70635186

IUPAC(2-chloroethylimino-ethoxy-propylsulfanyl-λ5-phosphanyl) N-(2-phenylethyl)carbamate
SMILESCCCSP(=NCCCl)(OCC)OC(=O)NCCc1ccccc1
InChIInChI=1S/C16H26ClN2O3PS/c1-3-14-24-23(21-4-2,19-13-11-17)22-16(20)18-12-10-15-8-6-5-7-9-15/h5-9H,3-4,10-14H2,1-2H3,(H,18,20)
InChIKeyOGYBYSSYKJIOEM-UHFFFAOYSA-N
MW392.89 g/mol
LogP5.32
Rot. Bonds11

About (2-chloroethylimino-ethoxy-propylsulfanyl-λ5-phosphanyl) N-(2-phenylethyl)carbamate

(2-chloroethylimino-ethoxy-propylsulfanyl-λ5-phosphanyl) N-(2-phenylethyl)carbamate (PubChem CID 70635186) has the molecular formula C16H26ClN2O3PS and a molecular weight of 392.89 g/mol. Its IUPAC name is (2-chloroethylimino-ethoxy-propylsulfanyl-λ5-phosphanyl) N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Name(2-chloroethylimino-ethoxy-propylsulfanyl-λ5-phosphanyl) N-(2-phenylethyl)carbamate
PubChem CID70635186
Molecular FormulaC16H26ClN2O3PS
Molecular Weight392.89 g/mol
Exact Mass392.11
IUPAC Name(2-chloroethylimino-ethoxy-propylsulfanyl-λ5-phosphanyl) N-(2-phenylethyl)carbamate
SMILESCCCSP(=NCCCl)(OCC)OC(=O)NCCc1ccccc1
InChIInChI=1S/C16H26ClN2O3PS/c1-3-14-24-23(21-4-2,19-13-11-17)22-16(20)18-12-10-15-8-6-5-7-9-15/h5-9H,3-4,10-14H2,1-2H3,(H,18,20)
InChIKeyOGYBYSSYKJIOEM-UHFFFAOYSA-N
XLogP5.32
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2-chloroethylimino-ethoxy-propylsulfanyl-λ5-phosphanyl) N-(2-phenylethyl)carbamate?
The IUPAC name of (2-chloroethylimino-ethoxy-propylsulfanyl-λ5-phosphanyl) N-(2-phenylethyl)carbamate (CID 70635186) is (2-chloroethylimino-ethoxy-propylsulfanyl-λ5-phosphanyl) N-(2-phenylethyl)carbamate.
What is the SMILES notation for (2-chloroethylimino-ethoxy-propylsulfanyl-λ5-phosphanyl) N-(2-phenylethyl)carbamate?
The canonical SMILES for (2-chloroethylimino-ethoxy-propylsulfanyl-λ5-phosphanyl) N-(2-phenylethyl)carbamate is CCCSP(=NCCCl)(OCC)OC(=O)NCCc1ccccc1.
What is the InChIKey of (2-chloroethylimino-ethoxy-propylsulfanyl-λ5-phosphanyl) N-(2-phenylethyl)carbamate?
The InChIKey is OGYBYSSYKJIOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN2O3PS/c1-3-14-24-23(21-4-2,19-13-11-17)22-16(20)18-12-10-15-8-6-5-7-9-15/h5-9H,3-4,10-14H2,1-2H3,(H,18,20).
What are the key properties of (2-chloroethylimino-ethoxy-propylsulfanyl-λ5-phosphanyl) N-(2-phenylethyl)carbamate?
(2-chloroethylimino-ethoxy-propylsulfanyl-λ5-phosphanyl) N-(2-phenylethyl)carbamate has a molecular weight of 392.89 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroethylimino-ethoxy-propylsulfanyl-λ5-phosphanyl) N-(2-phenylethyl)carbamate is sourced from PubChem (CID 70635186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).