1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethylcyclohexane-1-carbonitrile

C12H20N2O2S — CID 61122155

IUPAC1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(N2CCCS2(=O)=O)CC1
InChIInChI=1S/C12H20N2O2S/c1-2-11-4-6-12(10-13,7-5-11)14-8-3-9-17(14,15)16/h11H,2-9H2,1H3
InChIKeyAHQVUGLBBFHTTG-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.88
Rot. Bonds2

About 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethylcyclohexane-1-carbonitrile

1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethylcyclohexane-1-carbonitrile (PubChem CID 61122155) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethylcyclohexane-1-carbonitrile
PubChem CID61122155
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(N2CCCS2(=O)=O)CC1
InChIInChI=1S/C12H20N2O2S/c1-2-11-4-6-12(10-13,7-5-11)14-8-3-9-17(14,15)16/h11H,2-9H2,1H3
InChIKeyAHQVUGLBBFHTTG-UHFFFAOYSA-N
XLogP1.88
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethylcyclohexane-1-carbonitrile (CID 61122155) is 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethylcyclohexane-1-carbonitrile is CCC1CCC(C#N)(N2CCCS2(=O)=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethylcyclohexane-1-carbonitrile?
The InChIKey is AHQVUGLBBFHTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-2-11-4-6-12(10-13,7-5-11)14-8-3-9-17(14,15)16/h11H,2-9H2,1H3.
What are the key properties of 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethylcyclohexane-1-carbonitrile?
1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethylcyclohexane-1-carbonitrile has a molecular weight of 256.37 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 61122155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).