3-fluoro-4-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbenzonitrile

C12H11FN2OS — CID 71999552

IUPAC3-fluoro-4-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbenzonitrile
SMILESCN1CCC(Sc2ccc(C#N)cc2F)C1=O
InChIInChI=1S/C12H11FN2OS/c1-15-5-4-11(12(15)16)17-10-3-2-8(7-14)6-9(10)13/h2-3,6,11H,4-5H2,1H3
InChIKeyUMBRAEPDNWKMRF-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.02
Rot. Bonds2

About 3-fluoro-4-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbenzonitrile

3-fluoro-4-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbenzonitrile (PubChem CID 71999552) has the molecular formula C12H11FN2OS and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-fluoro-4-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbenzonitrile
PubChem CID71999552
Molecular FormulaC12H11FN2OS
Molecular Weight250.30 g/mol
Exact Mass250.06
IUPAC Name3-fluoro-4-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbenzonitrile
SMILESCN1CCC(Sc2ccc(C#N)cc2F)C1=O
InChIInChI=1S/C12H11FN2OS/c1-15-5-4-11(12(15)16)17-10-3-2-8(7-14)6-9(10)13/h2-3,6,11H,4-5H2,1H3
InChIKeyUMBRAEPDNWKMRF-UHFFFAOYSA-N
XLogP2.02
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-1-methyl-N-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]sulfanylphenyl]pyrrole-2-carboxamide
CID 124739455
(3R)-3-[(3-fluoro-2-pyridinyl)sulfanyl]-1-methylpyrrolidin-2-one
CID 129349378
4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile
CID 124624544
2-(4-cyano-2-fluorophenyl)sulfanylacetamide
CID 130160378
3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946719
3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile
CID 171954248
4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile
CID 95932252
3-fluoro-4-[4-[2-(4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile
CID 136547293
3-[1-(2-methoxyphenyl)ethylsulfanyl]-1-methylpyrrolidin-2-one
CID 71995522
3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 62663101
3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile
CID 43656981
3-fluoro-4-iodobenzonitrile
CID 24721521

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbenzonitrile?
The IUPAC name of 3-fluoro-4-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbenzonitrile (CID 71999552) is 3-fluoro-4-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbenzonitrile.
What is the SMILES notation for 3-fluoro-4-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbenzonitrile?
The canonical SMILES for 3-fluoro-4-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbenzonitrile is CN1CCC(Sc2ccc(C#N)cc2F)C1=O.
What is the InChIKey of 3-fluoro-4-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbenzonitrile?
The InChIKey is UMBRAEPDNWKMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2OS/c1-15-5-4-11(12(15)16)17-10-3-2-8(7-14)6-9(10)13/h2-3,6,11H,4-5H2,1H3.
What are the key properties of 3-fluoro-4-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbenzonitrile?
3-fluoro-4-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbenzonitrile has a molecular weight of 250.30 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbenzonitrile is sourced from PubChem (CID 71999552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).