3-[[(4S,5R)-5-(2,4-dimethoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C22H35N2O4PS2 — CID 164565465

About 3-[[(4S,5R)-5-(2,4-dimethoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(4S,5R)-5-(2,4-dimethoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 164565465) has the molecular formula C22H35N2O4PS2 and a molecular weight of 486.64 g/mol. Its IUPAC name is 3-[[(4S,5R)-5-(2,4-dimethoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(4S,5R)-5-(2,4-dimethoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 164565465
• Molecular Formula: C22H35N2O4PS2
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.18
• IUPAC Name: 3-[[(4S,5R)-5-(2,4-dimethoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc([C@H]2SSC(C)(C)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)c(OC)c1
• InChI: InChI=1S/C22H35N2O4PS2/c1-15(2)24(16(3)4)29(27-13-9-12-23)28-21-20(30-31-22(21,5)6)18-11-10-17(25-7)14-19(18)26-8/h10-11,14-16,20-21H,9,13H2,1-8H3/t20-,21+,29?/m1/s1
• InChIKey: XCXWHHPBTNZSOG-AVNYNHNVSA-N
• XLogP: 6.58
• TPSA: 63.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S,5R)-5-(2,4-dimethoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(4S,5R)-5-(2,4-dimethoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 164565465) is 3-[[(4S,5R)-5-(2,4-dimethoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(4S,5R)-5-(2,4-dimethoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(4S,5R)-5-(2,4-dimethoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc([C@H]2SSC(C)(C)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)c(OC)c1.

What is the InChIKey of 3-[[(4S,5R)-5-(2,4-dimethoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is XCXWHHPBTNZSOG-AVNYNHNVSA-N. The full InChI is InChI=1S/C22H35N2O4PS2/c1-15(2)24(16(3)4)29(27-13-9-12-23)28-21-20(30-31-22(21,5)6)18-11-10-17(25-7)14-19(18)26-8/h10-11,14-16,20-21H,9,13H2,1-8H3/t20-,21+,29?/m1/s1.

What are the key properties of 3-[[(4S,5R)-5-(2,4-dimethoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(4S,5R)-5-(2,4-dimethoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 486.64 g/mol, XLogP of 6.58, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4S,5R)-5-(2,4-dimethoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 164565465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).