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

C7H12N2O2S — CID 24728598

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)propanenitrile
SMILESN#CCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C7H12N2O2S/c8-2-1-3-9-4-6-12(10,11)7-5-9/h1,3-7H2
InChIKeyDSSYMJSBXUSJDL-UHFFFAOYSA-N
MW188.25 g/mol
LogP-0.37
Rot. Bonds2

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

3-(1,1-dioxo-1,4-thiazinan-4-yl)propanenitrile (PubChem CID 24728598) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)propanenitrile
PubChem CID24728598
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)propanenitrile
SMILESN#CCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C7H12N2O2S/c8-2-1-3-9-4-6-12(10,11)7-5-9/h1,3-7H2
InChIKeyDSSYMJSBXUSJDL-UHFFFAOYSA-N
XLogP-0.37
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.37
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)propanenitrile?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanenitrile (CID 24728598) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanenitrile.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanenitrile?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanenitrile is N#CCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanenitrile?
The InChIKey is DSSYMJSBXUSJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c8-2-1-3-9-4-6-12(10,11)7-5-9/h1,3-7H2.
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanenitrile?
3-(1,1-dioxo-1,4-thiazinan-4-yl)propanenitrile has a molecular weight of 188.25 g/mol, XLogP of -0.37, 2 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)propanenitrile is sourced from PubChem (CID 24728598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).