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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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).