3-[[di(propan-2-yl)amino]-[5-(2-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile

C21H33N2O3PS2 — CID 170710396

IUPAC3-[[di(propan-2-yl)amino]-[5-(2-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile
SMILESCOc1ccccc1C1SSC(C)(C)C1OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C21H33N2O3PS2/c1-15(2)23(16(3)4)27(25-14-10-13-22)26-20-19(28-29-21(20,5)6)17-11-8-9-12-18(17)24-7/h8-9,11-12,15-16,19-20H,10,14H2,1-7H3
InChIKeyGKLJGVAWSJUHEM-UHFFFAOYSA-N
MW456.61 g/mol
LogP6.57
Rot. Bonds10

About 3-[[di(propan-2-yl)amino]-[5-(2-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[5-(2-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile (PubChem CID 170710396) has the molecular formula C21H33N2O3PS2 and a molecular weight of 456.61 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[5-(2-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[5-(2-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile
PubChem CID170710396
Molecular FormulaC21H33N2O3PS2
Molecular Weight456.61 g/mol
Exact Mass456.17
IUPAC Name3-[[di(propan-2-yl)amino]-[5-(2-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile
SMILESCOc1ccccc1C1SSC(C)(C)C1OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C21H33N2O3PS2/c1-15(2)23(16(3)4)27(25-14-10-13-22)26-20-19(28-29-21(20,5)6)17-11-8-9-12-18(17)24-7/h8-9,11-12,15-16,19-20H,10,14H2,1-7H3
InChIKeyGKLJGVAWSJUHEM-UHFFFAOYSA-N
XLogP6.57
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[5-(2-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[5-(2-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile (CID 170710396) is 3-[[di(propan-2-yl)amino]-[5-(2-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[5-(2-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[5-(2-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile is COc1ccccc1C1SSC(C)(C)C1OP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[5-(2-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile?
The InChIKey is GKLJGVAWSJUHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N2O3PS2/c1-15(2)23(16(3)4)27(25-14-10-13-22)26-20-19(28-29-21(20,5)6)17-11-8-9-12-18(17)24-7/h8-9,11-12,15-16,19-20H,10,14H2,1-7H3.
What are the key properties of 3-[[di(propan-2-yl)amino]-[5-(2-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[5-(2-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile has a molecular weight of 456.61 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[5-(2-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile is sourced from PubChem (CID 170710396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).