2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanenitrile

C9H16N2O2S — CID 61122349

IUPAC2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)N1CCCS1(=O)=O
InChIInChI=1S/C9H16N2O2S/c1-3-9(4-2,8-10)11-6-5-7-14(11,12)13/h3-7H2,1-2H3
InChIKeyNMQMBYCNQLPAPB-UHFFFAOYSA-N
MW216.31 g/mol
LogP1.10
Rot. Bonds3

About 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanenitrile

2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanenitrile (PubChem CID 61122349) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanenitrile.

Molecular Properties

Compound Name2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanenitrile
PubChem CID61122349
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)N1CCCS1(=O)=O
InChIInChI=1S/C9H16N2O2S/c1-3-9(4-2,8-10)11-6-5-7-14(11,12)13/h3-7H2,1-2H3
InChIKeyNMQMBYCNQLPAPB-UHFFFAOYSA-N
XLogP1.10
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanenitrile?
The IUPAC name of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanenitrile (CID 61122349) is 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanenitrile.
What is the SMILES notation for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanenitrile?
The canonical SMILES for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanenitrile is CCC(C#N)(CC)N1CCCS1(=O)=O.
What is the InChIKey of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanenitrile?
The InChIKey is NMQMBYCNQLPAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-3-9(4-2,8-10)11-6-5-7-14(11,12)13/h3-7H2,1-2H3.
What are the key properties of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanenitrile?
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanenitrile has a molecular weight of 216.31 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanenitrile is sourced from PubChem (CID 61122349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).