3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanenitrile

C9H16N2O2S — CID 43581456

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanenitrile
SMILESCCC(CC#N)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16N2O2S/c1-2-9(3-4-10)11-5-7-14(12,13)8-6-11/h9H,2-3,5-8H2,1H3
InChIKeyCLXCUYUFKSGIHG-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.41
Rot. Bonds3

About 3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanenitrile

3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanenitrile (PubChem CID 43581456) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanenitrile.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanenitrile
PubChem CID43581456
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanenitrile
SMILESCCC(CC#N)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16N2O2S/c1-2-9(3-4-10)11-5-7-14(12,13)8-6-11/h9H,2-3,5-8H2,1H3
InChIKeyCLXCUYUFKSGIHG-UHFFFAOYSA-N
XLogP0.41
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanenitrile?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanenitrile (CID 43581456) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanenitrile.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanenitrile?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanenitrile is CCC(CC#N)N1CCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanenitrile?
The InChIKey is CLXCUYUFKSGIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-2-9(3-4-10)11-5-7-14(12,13)8-6-11/h9H,2-3,5-8H2,1H3.
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanenitrile?
3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanenitrile has a molecular weight of 216.31 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)pentanenitrile is sourced from PubChem (CID 43581456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).