3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)pentanenitrile

C9H16N2O2S — CID 79579598

IUPAC3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)pentanenitrile
SMILESCCC(CC#N)N1CC(C)CS1(=O)=O
InChIInChI=1S/C9H16N2O2S/c1-3-9(4-5-10)11-6-8(2)7-14(11,12)13/h8-9H,3-4,6-7H2,1-2H3
InChIKeyKIQYNLYPUUMHRL-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.96
Rot. Bonds3

About 3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)pentanenitrile

3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)pentanenitrile (PubChem CID 79579598) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)pentanenitrile.

Molecular Properties

Compound Name3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)pentanenitrile
PubChem CID79579598
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)pentanenitrile
SMILESCCC(CC#N)N1CC(C)CS1(=O)=O
InChIInChI=1S/C9H16N2O2S/c1-3-9(4-5-10)11-6-8(2)7-14(11,12)13/h8-9H,3-4,6-7H2,1-2H3
InChIKeyKIQYNLYPUUMHRL-UHFFFAOYSA-N
XLogP0.96
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 ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)pentanenitrile?
The IUPAC name of 3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)pentanenitrile (CID 79579598) is 3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)pentanenitrile.
What is the SMILES notation for 3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)pentanenitrile?
The canonical SMILES for 3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)pentanenitrile is CCC(CC#N)N1CC(C)CS1(=O)=O.
What is the InChIKey of 3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)pentanenitrile?
The InChIKey is KIQYNLYPUUMHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-3-9(4-5-10)11-6-8(2)7-14(11,12)13/h8-9H,3-4,6-7H2,1-2H3.
What are the key properties of 3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)pentanenitrile?
3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)pentanenitrile has a molecular weight of 216.31 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)pentanenitrile is sourced from PubChem (CID 79579598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).