2-phenyl-2-thiomorpholin-4-ylacetonitrile

C12H14N2S — CID 2825102

IUPAC2-phenyl-2-thiomorpholin-4-ylacetonitrile
SMILESN#CC(c1ccccc1)N1CCSCC1
InChIInChI=1S/C12H14N2S/c13-10-12(11-4-2-1-3-5-11)14-6-8-15-9-7-14/h1-5,12H,6-9H2
InChIKeyYEHZYAZJYOUSOL-UHFFFAOYSA-N
MW218.33 g/mol
LogP2.30
Rot. Bonds2

About 2-phenyl-2-thiomorpholin-4-ylacetonitrile

2-phenyl-2-thiomorpholin-4-ylacetonitrile (PubChem CID 2825102) has the molecular formula C12H14N2S and a molecular weight of 218.33 g/mol. Its IUPAC name is 2-phenyl-2-thiomorpholin-4-ylacetonitrile.

Molecular Properties

Compound Name2-phenyl-2-thiomorpholin-4-ylacetonitrile
PubChem CID2825102
Molecular FormulaC12H14N2S
Molecular Weight218.33 g/mol
Exact Mass218.09
IUPAC Name2-phenyl-2-thiomorpholin-4-ylacetonitrile
SMILESN#CC(c1ccccc1)N1CCSCC1
InChIInChI=1S/C12H14N2S/c13-10-12(11-4-2-1-3-5-11)14-6-8-15-9-7-14/h1-5,12H,6-9H2
InChIKeyYEHZYAZJYOUSOL-UHFFFAOYSA-N
XLogP2.30
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-thiomorpholin-4-ylacetonitrile?
The IUPAC name of 2-phenyl-2-thiomorpholin-4-ylacetonitrile (CID 2825102) is 2-phenyl-2-thiomorpholin-4-ylacetonitrile.
What is the SMILES notation for 2-phenyl-2-thiomorpholin-4-ylacetonitrile?
The canonical SMILES for 2-phenyl-2-thiomorpholin-4-ylacetonitrile is N#CC(c1ccccc1)N1CCSCC1.
What is the InChIKey of 2-phenyl-2-thiomorpholin-4-ylacetonitrile?
The InChIKey is YEHZYAZJYOUSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c13-10-12(11-4-2-1-3-5-11)14-6-8-15-9-7-14/h1-5,12H,6-9H2.
What are the key properties of 2-phenyl-2-thiomorpholin-4-ylacetonitrile?
2-phenyl-2-thiomorpholin-4-ylacetonitrile has a molecular weight of 218.33 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-thiomorpholin-4-ylacetonitrile is sourced from PubChem (CID 2825102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).