5-fluoro-2-[(2-oxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylmethyl]benzonitrile

C15H17FN2OS — CID 71864575

IUPAC5-fluoro-2-[(2-oxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylmethyl]benzonitrile
SMILESCC(C)N1CCC(SCc2ccc(F)cc2C#N)C1=O
InChIInChI=1S/C15H17FN2OS/c1-10(2)18-6-5-14(15(18)19)20-9-11-3-4-13(16)7-12(11)8-17/h3-4,7,10,14H,5-6,9H2,1-2H3
InChIKeyUUAXDBJSWBMWLX-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.94
Rot. Bonds4

About 5-fluoro-2-[(2-oxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylmethyl]benzonitrile

5-fluoro-2-[(2-oxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 71864575) has the molecular formula C15H17FN2OS and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-fluoro-2-[(2-oxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(2-oxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylmethyl]benzonitrile
PubChem CID71864575
Molecular FormulaC15H17FN2OS
Molecular Weight292.38 g/mol
Exact Mass292.10
IUPAC Name5-fluoro-2-[(2-oxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylmethyl]benzonitrile
SMILESCC(C)N1CCC(SCc2ccc(F)cc2C#N)C1=O
InChIInChI=1S/C15H17FN2OS/c1-10(2)18-6-5-14(15(18)19)20-9-11-3-4-13(16)7-12(11)8-17/h3-4,7,10,14H,5-6,9H2,1-2H3
InChIKeyUUAXDBJSWBMWLX-UHFFFAOYSA-N
XLogP2.94
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propan-2-ylpyrrolidin-2-one
CID 97220378
1-(2-cyano-4-fluorophenyl)-N-(cyclopropylmethyl)-N-propan-2-ylmethanesulfonamide
CID 167754796
5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile
CID 55170778
(2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069693
1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63289430
2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile
CID 79868700
2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile
CID 113284504
2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile
CID 95766599
2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 63289181
2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile
CID 63289453
2-[(5-chloro-2-methyl-6-oxo-1-propan-2-yl-2,5-dihydropyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile
CID 91011591
5-fluoro-2-[(2-methylsulfonylphenyl)sulfanylmethyl]benzonitrile
CID 71930743

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-oxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[(2-oxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylmethyl]benzonitrile (CID 71864575) is 5-fluoro-2-[(2-oxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(2-oxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(2-oxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylmethyl]benzonitrile is CC(C)N1CCC(SCc2ccc(F)cc2C#N)C1=O.
What is the InChIKey of 5-fluoro-2-[(2-oxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is UUAXDBJSWBMWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2OS/c1-10(2)18-6-5-14(15(18)19)20-9-11-3-4-13(16)7-12(11)8-17/h3-4,7,10,14H,5-6,9H2,1-2H3.
What are the key properties of 5-fluoro-2-[(2-oxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylmethyl]benzonitrile?
5-fluoro-2-[(2-oxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 292.38 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2-oxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 71864575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).