4-(3-phenyl-2-sulfanylpropanoyl)morpholine-2-carbonitrile

C14H16N2O2S — CID 107032226

IUPAC4-(3-phenyl-2-sulfanylpropanoyl)morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)C(S)Cc2ccccc2)CCO1
InChIInChI=1S/C14H16N2O2S/c15-9-12-10-16(6-7-18-12)14(17)13(19)8-11-4-2-1-3-5-11/h1-5,12-13,19H,6-8,10H2
InChIKeyLNWHRQQPKILKOI-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.28
Rot. Bonds3

About 4-(3-phenyl-2-sulfanylpropanoyl)morpholine-2-carbonitrile

4-(3-phenyl-2-sulfanylpropanoyl)morpholine-2-carbonitrile (PubChem CID 107032226) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-(3-phenyl-2-sulfanylpropanoyl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(3-phenyl-2-sulfanylpropanoyl)morpholine-2-carbonitrile
PubChem CID107032226
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name4-(3-phenyl-2-sulfanylpropanoyl)morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)C(S)Cc2ccccc2)CCO1
InChIInChI=1S/C14H16N2O2S/c15-9-12-10-16(6-7-18-12)14(17)13(19)8-11-4-2-1-3-5-11/h1-5,12-13,19H,6-8,10H2
InChIKeyLNWHRQQPKILKOI-UHFFFAOYSA-N
XLogP1.28
TPSA53.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenyl-2-sulfanylpropanoyl)morpholine-2-carbonitrile?
The IUPAC name of 4-(3-phenyl-2-sulfanylpropanoyl)morpholine-2-carbonitrile (CID 107032226) is 4-(3-phenyl-2-sulfanylpropanoyl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(3-phenyl-2-sulfanylpropanoyl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(3-phenyl-2-sulfanylpropanoyl)morpholine-2-carbonitrile is N#CC1CN(C(=O)C(S)Cc2ccccc2)CCO1.
What is the InChIKey of 4-(3-phenyl-2-sulfanylpropanoyl)morpholine-2-carbonitrile?
The InChIKey is LNWHRQQPKILKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c15-9-12-10-16(6-7-18-12)14(17)13(19)8-11-4-2-1-3-5-11/h1-5,12-13,19H,6-8,10H2.
What are the key properties of 4-(3-phenyl-2-sulfanylpropanoyl)morpholine-2-carbonitrile?
4-(3-phenyl-2-sulfanylpropanoyl)morpholine-2-carbonitrile has a molecular weight of 276.36 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenyl-2-sulfanylpropanoyl)morpholine-2-carbonitrile is sourced from PubChem (CID 107032226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).