(E)-2-diphenylphosphinothioyl-3-morpholin-4-ylbut-2-enenitrile

C20H21N2OPS — CID 101256409

IUPAC(E)-2-diphenylphosphinothioyl-3-morpholin-4-ylbut-2-enenitrile
SMILESC/C(=C(/C#N)P(=S)(c1ccccc1)c1ccccc1)N1CCOCC1
InChIInChI=1S/C20H21N2OPS/c1-17(22-12-14-23-15-13-22)20(16-21)24(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11H,12-15H2,1H3/b20-17+
InChIKeyLLVUEYRGYUBNSC-LVZFUZTISA-N
MW368.44 g/mol
LogP3.20
Rot. Bonds4

About (E)-2-diphenylphosphinothioyl-3-morpholin-4-ylbut-2-enenitrile

(E)-2-diphenylphosphinothioyl-3-morpholin-4-ylbut-2-enenitrile (PubChem CID 101256409) has the molecular formula C20H21N2OPS and a molecular weight of 368.44 g/mol. Its IUPAC name is (E)-2-diphenylphosphinothioyl-3-morpholin-4-ylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-diphenylphosphinothioyl-3-morpholin-4-ylbut-2-enenitrile
PubChem CID101256409
Molecular FormulaC20H21N2OPS
Molecular Weight368.44 g/mol
Exact Mass368.11
IUPAC Name(E)-2-diphenylphosphinothioyl-3-morpholin-4-ylbut-2-enenitrile
SMILESC/C(=C(/C#N)P(=S)(c1ccccc1)c1ccccc1)N1CCOCC1
InChIInChI=1S/C20H21N2OPS/c1-17(22-12-14-23-15-13-22)20(16-21)24(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11H,12-15H2,1H3/b20-17+
InChIKeyLLVUEYRGYUBNSC-LVZFUZTISA-N
XLogP3.20
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

morpholin-4-yl-diphenyl-sulfanylidene-lambda5-phosphane
CID 10638162
2-morpholin-4-yl-4-phenylbut-2-enenitrile
CID 586485
(E)-3-morpholin-4-yl-3-phenylprop-2-enenitrile
CID 10846305
2-methyl-3-morpholin-4-yl-3-oxo-2-phenylpropanenitrile
CID 14076583
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
(Z)-3-(N-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843698
(Z)-3-(dibenzylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843721
N-anilino-2-imino-2-morpholin-4-ylethanimidoyl cyanide
CID 6822999
3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile
CID 55154093
(1E)-N-anilino-2-morpholin-4-yl-2-oxoethanimidoyl cyanide
CID 12526358
(2R)-2-chloro-2-[(R)-morpholin-4-yl(phenyl)methyl]butanenitrile
CID 673390
CID 146162313
CID 146162313

Frequently Asked Questions

What is the IUPAC name of (E)-2-diphenylphosphinothioyl-3-morpholin-4-ylbut-2-enenitrile?
The IUPAC name of (E)-2-diphenylphosphinothioyl-3-morpholin-4-ylbut-2-enenitrile (CID 101256409) is (E)-2-diphenylphosphinothioyl-3-morpholin-4-ylbut-2-enenitrile.
What is the SMILES notation for (E)-2-diphenylphosphinothioyl-3-morpholin-4-ylbut-2-enenitrile?
The canonical SMILES for (E)-2-diphenylphosphinothioyl-3-morpholin-4-ylbut-2-enenitrile is C/C(=C(/C#N)P(=S)(c1ccccc1)c1ccccc1)N1CCOCC1.
What is the InChIKey of (E)-2-diphenylphosphinothioyl-3-morpholin-4-ylbut-2-enenitrile?
The InChIKey is LLVUEYRGYUBNSC-LVZFUZTISA-N. The full InChI is InChI=1S/C20H21N2OPS/c1-17(22-12-14-23-15-13-22)20(16-21)24(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11H,12-15H2,1H3/b20-17+.
What are the key properties of (E)-2-diphenylphosphinothioyl-3-morpholin-4-ylbut-2-enenitrile?
(E)-2-diphenylphosphinothioyl-3-morpholin-4-ylbut-2-enenitrile has a molecular weight of 368.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-diphenylphosphinothioyl-3-morpholin-4-ylbut-2-enenitrile is sourced from PubChem (CID 101256409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).