(4R,5R)-2-[(1S)-3-chloro-1-phenylpropoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine

C25H28ClN2OPS — CID 23421718

About (4R,5R)-2-[(1S)-3-chloro-1-phenylpropoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine

(4R,5R)-2-[(1S)-3-chloro-1-phenylpropoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine (PubChem CID 23421718) has the molecular formula C25H28ClN2OPS and a molecular weight of 471.01 g/mol. Its IUPAC name is (4R,5R)-2-[(1S)-3-chloro-1-phenylpropoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine.

Molecular Properties

• Compound Name: (4R,5R)-2-[(1S)-3-chloro-1-phenylpropoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
• PubChem CID: 23421718
• Molecular Formula: C25H28ClN2OPS
• Molecular Weight: 471.01 g/mol
• Exact Mass: 470.13
• IUPAC Name: (4R,5R)-2-[(1S)-3-chloro-1-phenylpropoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
• SMILES: CN1[C@H](c2ccccc2)[C@@H](c2ccccc2)N(C)P1(=S)O[C@@H](CCCl)c1ccccc1
• InChI: InChI=1S/C25H28ClN2OPS/c1-27-24(21-14-8-4-9-15-21)25(22-16-10-5-11-17-22)28(2)30(27,31)29-23(18-19-26)20-12-6-3-7-13-20/h3-17,23-25H,18-19H2,1-2H3/t23-,24+,25+/m0/s1
• InChIKey: WZBWNAUOFNHDMX-ISJGIBHGSA-N
• XLogP: 6.96
• TPSA: 15.71 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.01
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-[(1S)-3-chloro-1-phenylpropoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?

The IUPAC name of (4R,5R)-2-[(1S)-3-chloro-1-phenylpropoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine (CID 23421718) is (4R,5R)-2-[(1S)-3-chloro-1-phenylpropoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine.

What is the SMILES notation for (4R,5R)-2-[(1S)-3-chloro-1-phenylpropoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?

The canonical SMILES for (4R,5R)-2-[(1S)-3-chloro-1-phenylpropoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine is CN1[C@H](c2ccccc2)[C@@H](c2ccccc2)N(C)P1(=S)O[C@@H](CCCl)c1ccccc1.

What is the InChIKey of (4R,5R)-2-[(1S)-3-chloro-1-phenylpropoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?

The InChIKey is WZBWNAUOFNHDMX-ISJGIBHGSA-N. The full InChI is InChI=1S/C25H28ClN2OPS/c1-27-24(21-14-8-4-9-15-21)25(22-16-10-5-11-17-22)28(2)30(27,31)29-23(18-19-26)20-12-6-3-7-13-20/h3-17,23-25H,18-19H2,1-2H3/t23-,24+,25+/m0/s1.

What are the key properties of (4R,5R)-2-[(1S)-3-chloro-1-phenylpropoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?

(4R,5R)-2-[(1S)-3-chloro-1-phenylpropoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine has a molecular weight of 471.01 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-2-[(1S)-3-chloro-1-phenylpropoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine is sourced from PubChem (CID 23421718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).