3-(2,2-dimethylthiomorpholin-4-yl)propanenitrile

C9H16N2S — CID 115683622

IUPAC3-(2,2-dimethylthiomorpholin-4-yl)propanenitrile
SMILESCC1(C)CN(CCC#N)CCS1
InChIInChI=1S/C9H16N2S/c1-9(2)8-11(5-3-4-10)6-7-12-9/h3,5-8H2,1-2H3
InChIKeyAZJHPGBSJZQULH-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.73
Rot. Bonds2

About 3-(2,2-dimethylthiomorpholin-4-yl)propanenitrile

3-(2,2-dimethylthiomorpholin-4-yl)propanenitrile (PubChem CID 115683622) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 3-(2,2-dimethylthiomorpholin-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(2,2-dimethylthiomorpholin-4-yl)propanenitrile
PubChem CID115683622
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name3-(2,2-dimethylthiomorpholin-4-yl)propanenitrile
SMILESCC1(C)CN(CCC#N)CCS1
InChIInChI=1S/C9H16N2S/c1-9(2)8-11(5-3-4-10)6-7-12-9/h3,5-8H2,1-2H3
InChIKeyAZJHPGBSJZQULH-UHFFFAOYSA-N
XLogP1.73
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylthiomorpholin-4-yl)propanenitrile?
The IUPAC name of 3-(2,2-dimethylthiomorpholin-4-yl)propanenitrile (CID 115683622) is 3-(2,2-dimethylthiomorpholin-4-yl)propanenitrile.
What is the SMILES notation for 3-(2,2-dimethylthiomorpholin-4-yl)propanenitrile?
The canonical SMILES for 3-(2,2-dimethylthiomorpholin-4-yl)propanenitrile is CC1(C)CN(CCC#N)CCS1.
What is the InChIKey of 3-(2,2-dimethylthiomorpholin-4-yl)propanenitrile?
The InChIKey is AZJHPGBSJZQULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-9(2)8-11(5-3-4-10)6-7-12-9/h3,5-8H2,1-2H3.
What are the key properties of 3-(2,2-dimethylthiomorpholin-4-yl)propanenitrile?
3-(2,2-dimethylthiomorpholin-4-yl)propanenitrile has a molecular weight of 184.31 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylthiomorpholin-4-yl)propanenitrile is sourced from PubChem (CID 115683622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).