2-[3-(3-hydroxy-2-methylpropyl)sulfanyl-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile

C13H16N2O2S2 — CID 111912618

IUPAC2-[3-(3-hydroxy-2-methylpropyl)sulfanyl-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile
SMILESCC(CO)CSC1CCN(c2sccc2C#N)C1=O
InChIInChI=1S/C13H16N2O2S2/c1-9(7-16)8-19-11-2-4-15(12(11)17)13-10(6-14)3-5-18-13/h3,5,9,11,16H,2,4,7-8H2,1H3
InChIKeyQQOIZBHVGAAMFL-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.09
Rot. Bonds5

About 2-[3-(3-hydroxy-2-methylpropyl)sulfanyl-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile

2-[3-(3-hydroxy-2-methylpropyl)sulfanyl-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile (PubChem CID 111912618) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-[3-(3-hydroxy-2-methylpropyl)sulfanyl-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(3-hydroxy-2-methylpropyl)sulfanyl-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile
PubChem CID111912618
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name2-[3-(3-hydroxy-2-methylpropyl)sulfanyl-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile
SMILESCC(CO)CSC1CCN(c2sccc2C#N)C1=O
InChIInChI=1S/C13H16N2O2S2/c1-9(7-16)8-19-11-2-4-15(12(11)17)13-10(6-14)3-5-18-13/h3,5,9,11,16H,2,4,7-8H2,1H3
InChIKeyQQOIZBHVGAAMFL-UHFFFAOYSA-N
XLogP2.09
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxy-2-methylpropyl)sulfanyl-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile?
The IUPAC name of 2-[3-(3-hydroxy-2-methylpropyl)sulfanyl-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile (CID 111912618) is 2-[3-(3-hydroxy-2-methylpropyl)sulfanyl-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[3-(3-hydroxy-2-methylpropyl)sulfanyl-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile?
The canonical SMILES for 2-[3-(3-hydroxy-2-methylpropyl)sulfanyl-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile is CC(CO)CSC1CCN(c2sccc2C#N)C1=O.
What is the InChIKey of 2-[3-(3-hydroxy-2-methylpropyl)sulfanyl-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile?
The InChIKey is QQOIZBHVGAAMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-9(7-16)8-19-11-2-4-15(12(11)17)13-10(6-14)3-5-18-13/h3,5,9,11,16H,2,4,7-8H2,1H3.
What are the key properties of 2-[3-(3-hydroxy-2-methylpropyl)sulfanyl-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile?
2-[3-(3-hydroxy-2-methylpropyl)sulfanyl-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile has a molecular weight of 296.42 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxy-2-methylpropyl)sulfanyl-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 111912618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).