2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile

C20H20N2O2S — CID 1313475

IUPAC2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile
SMILESC[C@H]1CN(C(=O)c2ccccc2Sc2ccccc2C#N)C[C@H](C)O1
InChIInChI=1S/C20H20N2O2S/c1-14-12-22(13-15(2)24-14)20(23)17-8-4-6-10-19(17)25-18-9-5-3-7-16(18)11-21/h3-10,14-15H,12-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyJOHLRDQAOQGMSI-GJZGRUSLSA-N
MW352.46 g/mol
LogP3.96
Rot. Bonds3

About 2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile

2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile (PubChem CID 1313475) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile
PubChem CID1313475
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile
SMILESC[C@H]1CN(C(=O)c2ccccc2Sc2ccccc2C#N)C[C@H](C)O1
InChIInChI=1S/C20H20N2O2S/c1-14-12-22(13-15(2)24-14)20(23)17-8-4-6-10-19(17)25-18-9-5-3-7-16(18)11-21/h3-10,14-15H,12-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyJOHLRDQAOQGMSI-GJZGRUSLSA-N
XLogP3.96
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]benzonitrile
CID 51197764
1-[2-(2-cyanophenyl)sulfanylbenzoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779541
2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile
CID 78774161
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(2-propylsulfanylphenyl)methanone
CID 27777431
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2-propylsulfanylphenyl)methanone
CID 27777428
[2-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 23968528
ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate
CID 78780461
(2-chlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 3516702
2-(2-cyanophenyl)sulfanyl-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]benzamide
CID 55877562
2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile
CID 43007397
2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile
CID 55918529
2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 60575536

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile?
The IUPAC name of 2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile (CID 1313475) is 2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile.
What is the SMILES notation for 2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile?
The canonical SMILES for 2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile is C[C@H]1CN(C(=O)c2ccccc2Sc2ccccc2C#N)C[C@H](C)O1.
What is the InChIKey of 2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile?
The InChIKey is JOHLRDQAOQGMSI-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-14-12-22(13-15(2)24-14)20(23)17-8-4-6-10-19(17)25-18-9-5-3-7-16(18)11-21/h3-10,14-15H,12-13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile?
2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile has a molecular weight of 352.46 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile is sourced from PubChem (CID 1313475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).