3-[1-(pentafluoro-λ6-sulfanyl)-2-phenylpropan-2-yl]oxypropanenitrile

C12H14F5NOS — CID 155206597

IUPAC3-[1-(pentafluoro-λ6-sulfanyl)-2-phenylpropan-2-yl]oxypropanenitrile
SMILESCC(CS(F)(F)(F)(F)F)(OCCC#N)c1ccccc1
InChIInChI=1S/C12H14F5NOS/c1-12(19-9-5-8-18,10-20(13,14,15,16)17)11-6-3-2-4-7-11/h2-4,6-7H,5,9-10H2,1H3
InChIKeyLAWJNYBXYWCANP-UHFFFAOYSA-N
MW315.31 g/mol
LogP5.13
Rot. Bonds6

About 3-[1-(pentafluoro-λ6-sulfanyl)-2-phenylpropan-2-yl]oxypropanenitrile

3-[1-(pentafluoro-λ6-sulfanyl)-2-phenylpropan-2-yl]oxypropanenitrile (PubChem CID 155206597) has the molecular formula C12H14F5NOS and a molecular weight of 315.31 g/mol. Its IUPAC name is 3-[1-(pentafluoro-λ6-sulfanyl)-2-phenylpropan-2-yl]oxypropanenitrile.

Molecular Properties

Compound Name3-[1-(pentafluoro-λ6-sulfanyl)-2-phenylpropan-2-yl]oxypropanenitrile
PubChem CID155206597
Molecular FormulaC12H14F5NOS
Molecular Weight315.31 g/mol
Exact Mass315.07
IUPAC Name3-[1-(pentafluoro-λ6-sulfanyl)-2-phenylpropan-2-yl]oxypropanenitrile
SMILESCC(CS(F)(F)(F)(F)F)(OCCC#N)c1ccccc1
InChIInChI=1S/C12H14F5NOS/c1-12(19-9-5-8-18,10-20(13,14,15,16)17)11-6-3-2-4-7-11/h2-4,6-7H,5,9-10H2,1H3
InChIKeyLAWJNYBXYWCANP-UHFFFAOYSA-N
XLogP5.13
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.31
LogP ≤ 55.13
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(pentafluoro-λ6-sulfanyl)-2-phenylpropan-2-yl]oxypropanenitrile?
The IUPAC name of 3-[1-(pentafluoro-λ6-sulfanyl)-2-phenylpropan-2-yl]oxypropanenitrile (CID 155206597) is 3-[1-(pentafluoro-λ6-sulfanyl)-2-phenylpropan-2-yl]oxypropanenitrile.
What is the SMILES notation for 3-[1-(pentafluoro-λ6-sulfanyl)-2-phenylpropan-2-yl]oxypropanenitrile?
The canonical SMILES for 3-[1-(pentafluoro-λ6-sulfanyl)-2-phenylpropan-2-yl]oxypropanenitrile is CC(CS(F)(F)(F)(F)F)(OCCC#N)c1ccccc1.
What is the InChIKey of 3-[1-(pentafluoro-λ6-sulfanyl)-2-phenylpropan-2-yl]oxypropanenitrile?
The InChIKey is LAWJNYBXYWCANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F5NOS/c1-12(19-9-5-8-18,10-20(13,14,15,16)17)11-6-3-2-4-7-11/h2-4,6-7H,5,9-10H2,1H3.
What are the key properties of 3-[1-(pentafluoro-λ6-sulfanyl)-2-phenylpropan-2-yl]oxypropanenitrile?
3-[1-(pentafluoro-λ6-sulfanyl)-2-phenylpropan-2-yl]oxypropanenitrile has a molecular weight of 315.31 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(pentafluoro-λ6-sulfanyl)-2-phenylpropan-2-yl]oxypropanenitrile is sourced from PubChem (CID 155206597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).