2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile

C8H14N2O2S — CID 79580018

IUPAC2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile
SMILESCCC(C#N)N1CC(C)CS1(=O)=O
InChIInChI=1S/C8H14N2O2S/c1-3-8(4-9)10-5-7(2)6-13(10,11)12/h7-8H,3,5-6H2,1-2H3
InChIKeyNMINNYSCDYNGIJ-UHFFFAOYSA-N
MW202.28 g/mol
LogP0.57
Rot. Bonds2

About 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile

2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile (PubChem CID 79580018) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile.

Molecular Properties

Compound Name2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile
PubChem CID79580018
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile
SMILESCCC(C#N)N1CC(C)CS1(=O)=O
InChIInChI=1S/C8H14N2O2S/c1-3-8(4-9)10-5-7(2)6-13(10,11)12/h7-8H,3,5-6H2,1-2H3
InChIKeyNMINNYSCDYNGIJ-UHFFFAOYSA-N
XLogP0.57
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-Fluoropyrrolidin-1-yl)sulfonyl]butanenitrile
CID 164653534
1,1-dicyano-N-methyl-N-(3-methylbutan-2-yl)methanesulfonamide
CID 20715329
4-Methyl-2-propan-2-yl-1,2-thiazolidine 1,1-dioxide
CID 67807365
1,1-dicyano-N-methyl-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide
CID 90745816
1,1-dicyano-N-methyl-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide
CID 91159940
1-Ethylsulfonylpyrrolidine-3-carbonitrile
CID 123464046
1-cyano-N-(1-cyano-2-methylpropyl)-N-methylmethanesulfonamide
CID 10889286
N-(1-cyano-2-methylpropyl)-N-methylethanesulfonamide
CID 15467292
4-Pyrrolidin-1-ylsulfonylbutanenitrile
CID 28704783
(2R)-1-ethylsulfonylpyrrolidine-2-carbonitrile
CID 39871730
(2S)-1-ethylsulfonylpyrrolidine-2-carbonitrile
CID 39871732
(2R)-1-butylsulfonylpyrrolidine-2-carbonitrile
CID 39871735

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile?
The IUPAC name of 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile (CID 79580018) is 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile.
What is the SMILES notation for 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile?
The canonical SMILES for 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile is CCC(C#N)N1CC(C)CS1(=O)=O.
What is the InChIKey of 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile?
The InChIKey is NMINNYSCDYNGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-3-8(4-9)10-5-7(2)6-13(10,11)12/h7-8H,3,5-6H2,1-2H3.
What are the key properties of 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile?
2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile has a molecular weight of 202.28 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile is sourced from PubChem (CID 79580018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).