4-[[2-[(3S,5S)-3-methyl-5-phenylmorpholin-4-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile

C21H22N2O2S — CID 97094836

IUPAC4-[[2-[(3S,5S)-3-methyl-5-phenylmorpholin-4-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile
SMILESC[C@H]1COC[C@H](c2ccccc2)N1C(=O)CSCc1ccc(C#N)cc1
InChIInChI=1S/C21H22N2O2S/c1-16-12-25-13-20(19-5-3-2-4-6-19)23(16)21(24)15-26-14-18-9-7-17(11-22)8-10-18/h2-10,16,20H,12-15H2,1H3/t16-,20+/m0/s1
InChIKeyBAUVLRXPACMVIN-OXJNMPFZSA-N
MW366.49 g/mol
LogP3.78
Rot. Bonds5

About 4-[[2-[(3S,5S)-3-methyl-5-phenylmorpholin-4-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile

4-[[2-[(3S,5S)-3-methyl-5-phenylmorpholin-4-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile (PubChem CID 97094836) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-[[2-[(3S,5S)-3-methyl-5-phenylmorpholin-4-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[(3S,5S)-3-methyl-5-phenylmorpholin-4-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile
PubChem CID97094836
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name4-[[2-[(3S,5S)-3-methyl-5-phenylmorpholin-4-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile
SMILESC[C@H]1COC[C@H](c2ccccc2)N1C(=O)CSCc1ccc(C#N)cc1
InChIInChI=1S/C21H22N2O2S/c1-16-12-25-13-20(19-5-3-2-4-6-19)23(16)21(24)15-26-14-18-9-7-17(11-22)8-10-18/h2-10,16,20H,12-15H2,1H3/t16-,20+/m0/s1
InChIKeyBAUVLRXPACMVIN-OXJNMPFZSA-N
XLogP3.78
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196044
2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 51168797
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile
CID 51168790
1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 84556784
4-[[2-[2-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile
CID 55738682
2-[(4-cyanophenyl)methylsulfanyl]-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 55766106
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid
CID 119195224
2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 889316
2-benzylsulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 889317
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid
CID 84554828
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid
CID 119206308
6-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122248760

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3S,5S)-3-methyl-5-phenylmorpholin-4-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[2-[(3S,5S)-3-methyl-5-phenylmorpholin-4-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile (CID 97094836) is 4-[[2-[(3S,5S)-3-methyl-5-phenylmorpholin-4-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[2-[(3S,5S)-3-methyl-5-phenylmorpholin-4-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[2-[(3S,5S)-3-methyl-5-phenylmorpholin-4-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile is C[C@H]1COC[C@H](c2ccccc2)N1C(=O)CSCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[2-[(3S,5S)-3-methyl-5-phenylmorpholin-4-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile?
The InChIKey is BAUVLRXPACMVIN-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-16-12-25-13-20(19-5-3-2-4-6-19)23(16)21(24)15-26-14-18-9-7-17(11-22)8-10-18/h2-10,16,20H,12-15H2,1H3/t16-,20+/m0/s1.
What are the key properties of 4-[[2-[(3S,5S)-3-methyl-5-phenylmorpholin-4-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile?
4-[[2-[(3S,5S)-3-methyl-5-phenylmorpholin-4-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile has a molecular weight of 366.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3S,5S)-3-methyl-5-phenylmorpholin-4-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 97094836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).