4-acetylthiomorpholine-3-carbonitrile

C7H10N2OS — CID 127744716

IUPAC4-acetylthiomorpholine-3-carbonitrile
SMILESCC(=O)N1CCSCC1C#N
InChIInChI=1S/C7H10N2OS/c1-6(10)9-2-3-11-5-7(9)4-8/h7H,2-3,5H2,1H3
InChIKeyAIDWVBZVZROJIL-UHFFFAOYSA-N
MW170.24 g/mol
LogP0.47
Rot. Bonds

About 4-acetylthiomorpholine-3-carbonitrile

4-acetylthiomorpholine-3-carbonitrile (PubChem CID 127744716) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 4-acetylthiomorpholine-3-carbonitrile.

Molecular Properties

Compound Name4-acetylthiomorpholine-3-carbonitrile
PubChem CID127744716
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name4-acetylthiomorpholine-3-carbonitrile
SMILESCC(=O)N1CCSCC1C#N
InChIInChI=1S/C7H10N2OS/c1-6(10)9-2-3-11-5-7(9)4-8/h7H,2-3,5H2,1H3
InChIKeyAIDWVBZVZROJIL-UHFFFAOYSA-N
XLogP0.47
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetylthiomorpholine-3-carbonitrile?
The IUPAC name of 4-acetylthiomorpholine-3-carbonitrile (CID 127744716) is 4-acetylthiomorpholine-3-carbonitrile.
What is the SMILES notation for 4-acetylthiomorpholine-3-carbonitrile?
The canonical SMILES for 4-acetylthiomorpholine-3-carbonitrile is CC(=O)N1CCSCC1C#N.
What is the InChIKey of 4-acetylthiomorpholine-3-carbonitrile?
The InChIKey is AIDWVBZVZROJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c1-6(10)9-2-3-11-5-7(9)4-8/h7H,2-3,5H2,1H3.
What are the key properties of 4-acetylthiomorpholine-3-carbonitrile?
4-acetylthiomorpholine-3-carbonitrile has a molecular weight of 170.24 g/mol, XLogP of 0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylthiomorpholine-3-carbonitrile is sourced from PubChem (CID 127744716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).