4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile

C10H16N2OS — CID 82531324

IUPAC4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile
SMILESN#CCCCSCC(=O)N1CCCC1
InChIInChI=1S/C10H16N2OS/c11-5-1-4-8-14-9-10(13)12-6-2-3-7-12/h1-4,6-9H2
InChIKeyVUSQMNHEFCTBLE-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.65
Rot. Bonds5

About 4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile

4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile (PubChem CID 82531324) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile.

Molecular Properties

Compound Name4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile
PubChem CID82531324
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile
SMILESN#CCCCSCC(=O)N1CCCC1
InChIInChI=1S/C10H16N2OS/c11-5-1-4-8-14-9-10(13)12-6-2-3-7-12/h1-4,6-9H2
InChIKeyVUSQMNHEFCTBLE-UHFFFAOYSA-N
XLogP1.65
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-Methyl-4-oxo-1,3-thiazolidin-2-yl)acetonitrile
CID 20242404
1-Pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)ethanone
CID 23535017
2-Propan-2-ylsulfanyl-1-pyrrolidin-1-ylethanone
CID 52140809
(4-Oxo-4-pyrrolidin-1-ylbutyl) thiocyanate
CID 53961070
1-(beta-Thiocyanopropionyl) pyrrolidine
CID 54155438
1-(alpha-Thiocyanoacetyl) pyrrolidine
CID 54306529
Ethane;3-ethylsulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 144438631
2-(3-Ethyl-4-oxo-1,3-thiazolidin-2-yl)propanedinitrile
CID 175421546
2-butan-2-ylsulfanyl-N-(2-cyanoethyl)-N-methylacetamide
CID 43213455
3-butan-2-ylsulfanyl-N-(2-cyanoethyl)-N-methylpropanamide
CID 43290061
N-(2-cyanoethyl)-3-ethylsulfanyl-N-methylpropanamide
CID 43290069
N-(2-cyanoethyl)-N-methyl-2-propylsulfanylacetamide
CID 43290083

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile?
The IUPAC name of 4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile (CID 82531324) is 4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile.
What is the SMILES notation for 4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile?
The canonical SMILES for 4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile is N#CCCCSCC(=O)N1CCCC1.
What is the InChIKey of 4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile?
The InChIKey is VUSQMNHEFCTBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c11-5-1-4-8-14-9-10(13)12-6-2-3-7-12/h1-4,6-9H2.
What are the key properties of 4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile?
4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile has a molecular weight of 212.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile is sourced from PubChem (CID 82531324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).