3-(3-oxothiomorpholin-4-yl)propanenitrile

C7H10N2OS — CID 154351190

IUPAC3-(3-oxothiomorpholin-4-yl)propanenitrile
SMILESN#CCCN1CCSCC1=O
InChIInChI=1S/C7H10N2OS/c8-2-1-3-9-4-5-11-6-7(9)10/h1,3-6H2
InChIKeyDVJBVBJCRFXQDO-UHFFFAOYSA-N
MW170.24 g/mol
LogP0.48
Rot. Bonds2

About 3-(3-oxothiomorpholin-4-yl)propanenitrile

3-(3-oxothiomorpholin-4-yl)propanenitrile (PubChem CID 154351190) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 3-(3-oxothiomorpholin-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-oxothiomorpholin-4-yl)propanenitrile
PubChem CID154351190
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name3-(3-oxothiomorpholin-4-yl)propanenitrile
SMILESN#CCCN1CCSCC1=O
InChIInChI=1S/C7H10N2OS/c8-2-1-3-9-4-5-11-6-7(9)10/h1,3-6H2
InChIKeyDVJBVBJCRFXQDO-UHFFFAOYSA-N
XLogP0.48
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxothiomorpholin-4-yl)propanenitrile?
The IUPAC name of 3-(3-oxothiomorpholin-4-yl)propanenitrile (CID 154351190) is 3-(3-oxothiomorpholin-4-yl)propanenitrile.
What is the SMILES notation for 3-(3-oxothiomorpholin-4-yl)propanenitrile?
The canonical SMILES for 3-(3-oxothiomorpholin-4-yl)propanenitrile is N#CCCN1CCSCC1=O.
What is the InChIKey of 3-(3-oxothiomorpholin-4-yl)propanenitrile?
The InChIKey is DVJBVBJCRFXQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c8-2-1-3-9-4-5-11-6-7(9)10/h1,3-6H2.
What are the key properties of 3-(3-oxothiomorpholin-4-yl)propanenitrile?
3-(3-oxothiomorpholin-4-yl)propanenitrile has a molecular weight of 170.24 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxothiomorpholin-4-yl)propanenitrile is sourced from PubChem (CID 154351190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).