4-bis[(1,1,1-trichloro-2-methylpropan-2-yl)oxy]phosphorylsulfanyl-2-methylbutanenitrile

C13H20Cl6NO3PS — CID 15938405

IUPAC4-bis[(1,1,1-trichloro-2-methylpropan-2-yl)oxy]phosphorylsulfanyl-2-methylbutanenitrile
SMILESCC(C#N)CCSP(=O)(OC(C)(C)C(Cl)(Cl)Cl)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C13H20Cl6NO3PS/c1-9(8-20)6-7-25-24(21,22-10(2,3)12(14,15)16)23-11(4,5)13(17,18)19/h9H,6-7H2,1-5H3
InChIKeyGTABIYLCWZGPAL-UHFFFAOYSA-N
MW514.07 g/mol
LogP7.71
Rot. Bonds8

About 4-bis[(1,1,1-trichloro-2-methylpropan-2-yl)oxy]phosphorylsulfanyl-2-methylbutanenitrile

4-bis[(1,1,1-trichloro-2-methylpropan-2-yl)oxy]phosphorylsulfanyl-2-methylbutanenitrile (PubChem CID 15938405) has the molecular formula C13H20Cl6NO3PS and a molecular weight of 514.07 g/mol. Its IUPAC name is 4-bis[(1,1,1-trichloro-2-methylpropan-2-yl)oxy]phosphorylsulfanyl-2-methylbutanenitrile.

Molecular Properties

Compound Name4-bis[(1,1,1-trichloro-2-methylpropan-2-yl)oxy]phosphorylsulfanyl-2-methylbutanenitrile
PubChem CID15938405
Molecular FormulaC13H20Cl6NO3PS
Molecular Weight514.07 g/mol
Exact Mass510.90
IUPAC Name4-bis[(1,1,1-trichloro-2-methylpropan-2-yl)oxy]phosphorylsulfanyl-2-methylbutanenitrile
SMILESCC(C#N)CCSP(=O)(OC(C)(C)C(Cl)(Cl)Cl)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C13H20Cl6NO3PS/c1-9(8-20)6-7-25-24(21,22-10(2,3)12(14,15)16)23-11(4,5)13(17,18)19/h9H,6-7H2,1-5H3
InChIKeyGTABIYLCWZGPAL-UHFFFAOYSA-N
XLogP7.71
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.07
LogP ≤ 57.71
H-Bond Donors ≤ 50
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 4-bis[(1,1,1-trichloro-2-methylpropan-2-yl)oxy]phosphorylsulfanyl-2-methylbutanenitrile?
The IUPAC name of 4-bis[(1,1,1-trichloro-2-methylpropan-2-yl)oxy]phosphorylsulfanyl-2-methylbutanenitrile (CID 15938405) is 4-bis[(1,1,1-trichloro-2-methylpropan-2-yl)oxy]phosphorylsulfanyl-2-methylbutanenitrile.
What is the SMILES notation for 4-bis[(1,1,1-trichloro-2-methylpropan-2-yl)oxy]phosphorylsulfanyl-2-methylbutanenitrile?
The canonical SMILES for 4-bis[(1,1,1-trichloro-2-methylpropan-2-yl)oxy]phosphorylsulfanyl-2-methylbutanenitrile is CC(C#N)CCSP(=O)(OC(C)(C)C(Cl)(Cl)Cl)OC(C)(C)C(Cl)(Cl)Cl.
What is the InChIKey of 4-bis[(1,1,1-trichloro-2-methylpropan-2-yl)oxy]phosphorylsulfanyl-2-methylbutanenitrile?
The InChIKey is GTABIYLCWZGPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl6NO3PS/c1-9(8-20)6-7-25-24(21,22-10(2,3)12(14,15)16)23-11(4,5)13(17,18)19/h9H,6-7H2,1-5H3.
What are the key properties of 4-bis[(1,1,1-trichloro-2-methylpropan-2-yl)oxy]phosphorylsulfanyl-2-methylbutanenitrile?
4-bis[(1,1,1-trichloro-2-methylpropan-2-yl)oxy]phosphorylsulfanyl-2-methylbutanenitrile has a molecular weight of 514.07 g/mol, XLogP of 7.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bis[(1,1,1-trichloro-2-methylpropan-2-yl)oxy]phosphorylsulfanyl-2-methylbutanenitrile is sourced from PubChem (CID 15938405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).