3-[2-(pentafluoro-λ6-sulfanyl)-1,1-diphenylethoxy]propanenitrile

C17H16F5NOS — CID 155195769

IUPAC3-[2-(pentafluoro-λ6-sulfanyl)-1,1-diphenylethoxy]propanenitrile
SMILESN#CCCOC(CS(F)(F)(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16F5NOS/c18-25(19,20,21,22)14-17(24-13-7-12-23,15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11H,7,13-14H2
InChIKeyOWCUHGVGGFEFCK-UHFFFAOYSA-N
MW377.38 g/mol
LogP6.16
Rot. Bonds7

About 3-[2-(pentafluoro-λ6-sulfanyl)-1,1-diphenylethoxy]propanenitrile

3-[2-(pentafluoro-λ6-sulfanyl)-1,1-diphenylethoxy]propanenitrile (PubChem CID 155195769) has the molecular formula C17H16F5NOS and a molecular weight of 377.38 g/mol. Its IUPAC name is 3-[2-(pentafluoro-λ6-sulfanyl)-1,1-diphenylethoxy]propanenitrile.

Molecular Properties

Compound Name3-[2-(pentafluoro-λ6-sulfanyl)-1,1-diphenylethoxy]propanenitrile
PubChem CID155195769
Molecular FormulaC17H16F5NOS
Molecular Weight377.38 g/mol
Exact Mass377.09
IUPAC Name3-[2-(pentafluoro-λ6-sulfanyl)-1,1-diphenylethoxy]propanenitrile
SMILESN#CCCOC(CS(F)(F)(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16F5NOS/c18-25(19,20,21,22)14-17(24-13-7-12-23,15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11H,7,13-14H2
InChIKeyOWCUHGVGGFEFCK-UHFFFAOYSA-N
XLogP6.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.38
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Pentafluoro-(2-methoxy-2-phenylpropyl)-lambda6-sulfane
CID 155192023
Pentafluoro-[(2-phenyloxolan-2-yl)methyl]-lambda6-sulfane
CID 155192419
[(Z)-(5,5-diphenyloxolan-3-ylidene)methyl]-pentafluoro-lambda6-sulfane
CID 155192454
(2-But-3-ynoxy-2,2-diphenylethyl)-pentafluoro-lambda6-sulfane
CID 155206610
pentafluoro-[(Z)-(5-methyl-5-phenyloxolan-3-ylidene)methyl]-lambda6-sulfane
CID 166441949
pentafluoro-[(E)-(2-methyl-2-phenyloxan-4-ylidene)methyl]-lambda6-sulfane
CID 155191993
(2,2-Diphenyl-2-propan-2-yloxyethyl)-pentafluoro-lambda6-sulfane
CID 155192452
Pentafluoro-(2-pent-3-ynoxy-2,2-diphenylethyl)-lambda6-sulfane
CID 155206595
Pentafluoro-[2-(2-methylprop-2-enoxy)-2,2-diphenylethyl]-lambda6-sulfane
CID 155206596
3-[1-(Pentafluoro-lambda6-sulfanyl)-2-phenylpropan-2-yl]oxypropanenitrile
CID 155206597
(2-Cyclopentyloxy-2,2-diphenylethyl)-pentafluoro-lambda6-sulfane
CID 155206603
Pentafluoro-(2-phenyl-2-prop-2-ynoxypropyl)-lambda6-sulfane
CID 155206613

Frequently Asked Questions

What is the IUPAC name of 3-[2-(pentafluoro-λ6-sulfanyl)-1,1-diphenylethoxy]propanenitrile?
The IUPAC name of 3-[2-(pentafluoro-λ6-sulfanyl)-1,1-diphenylethoxy]propanenitrile (CID 155195769) is 3-[2-(pentafluoro-λ6-sulfanyl)-1,1-diphenylethoxy]propanenitrile.
What is the SMILES notation for 3-[2-(pentafluoro-λ6-sulfanyl)-1,1-diphenylethoxy]propanenitrile?
The canonical SMILES for 3-[2-(pentafluoro-λ6-sulfanyl)-1,1-diphenylethoxy]propanenitrile is N#CCCOC(CS(F)(F)(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[2-(pentafluoro-λ6-sulfanyl)-1,1-diphenylethoxy]propanenitrile?
The InChIKey is OWCUHGVGGFEFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5NOS/c18-25(19,20,21,22)14-17(24-13-7-12-23,15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11H,7,13-14H2.
What are the key properties of 3-[2-(pentafluoro-λ6-sulfanyl)-1,1-diphenylethoxy]propanenitrile?
3-[2-(pentafluoro-λ6-sulfanyl)-1,1-diphenylethoxy]propanenitrile has a molecular weight of 377.38 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(pentafluoro-λ6-sulfanyl)-1,1-diphenylethoxy]propanenitrile is sourced from PubChem (CID 155195769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).