5-[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]-2,2-dimethylpentanenitrile

C15H20FNOS — CID 96807947

IUPAC5-[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]-2,2-dimethylpentanenitrile
SMILESC[C@H](c1ccc(F)cc1)[S@@](=O)CCCC(C)(C)C#N
InChIInChI=1S/C15H20FNOS/c1-12(13-5-7-14(16)8-6-13)19(18)10-4-9-15(2,3)11-17/h5-8,12H,4,9-10H2,1-3H3/t12-,19+/m1/s1
InChIKeyFMLVWECCVYWMTD-BLVKFPJESA-N
MW281.40 g/mol
LogP3.97
Rot. Bonds6

About 5-[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]-2,2-dimethylpentanenitrile

5-[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]-2,2-dimethylpentanenitrile (PubChem CID 96807947) has the molecular formula C15H20FNOS and a molecular weight of 281.40 g/mol. Its IUPAC name is 5-[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]-2,2-dimethylpentanenitrile
PubChem CID96807947
Molecular FormulaC15H20FNOS
Molecular Weight281.40 g/mol
Exact Mass281.12
IUPAC Name5-[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]-2,2-dimethylpentanenitrile
SMILESC[C@H](c1ccc(F)cc1)[S@@](=O)CCCC(C)(C)C#N
InChIInChI=1S/C15H20FNOS/c1-12(13-5-7-14(16)8-6-13)19(18)10-4-9-15(2,3)11-17/h5-8,12H,4,9-10H2,1-3H3/t12-,19+/m1/s1
InChIKeyFMLVWECCVYWMTD-BLVKFPJESA-N
XLogP3.97
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]-2,2-dimethylpentanenitrile (CID 96807947) is 5-[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]-2,2-dimethylpentanenitrile is C[C@H](c1ccc(F)cc1)[S@@](=O)CCCC(C)(C)C#N.
What is the InChIKey of 5-[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]-2,2-dimethylpentanenitrile?
The InChIKey is FMLVWECCVYWMTD-BLVKFPJESA-N. The full InChI is InChI=1S/C15H20FNOS/c1-12(13-5-7-14(16)8-6-13)19(18)10-4-9-15(2,3)11-17/h5-8,12H,4,9-10H2,1-3H3/t12-,19+/m1/s1.
What are the key properties of 5-[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]-2,2-dimethylpentanenitrile?
5-[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]-2,2-dimethylpentanenitrile has a molecular weight of 281.40 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 96807947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).