(2S,3S)-3-methyl-4-methylsulfanyl-2-morpholin-4-yl-2-phenylbutanenitrile

C16H22N2OS — CID 6991414

IUPAC(2S,3S)-3-methyl-4-methylsulfanyl-2-morpholin-4-yl-2-phenylbutanenitrile
SMILESCSC[C@@H](C)[C@@](C#N)(c1ccccc1)N1CCOCC1
InChIInChI=1S/C16H22N2OS/c1-14(12-20-2)16(13-17,15-6-4-3-5-7-15)18-8-10-19-11-9-18/h3-7,14H,8-12H2,1-2H3/t14-,16+/m1/s1
InChIKeyAQDRSRXNFPPTIC-ZBFHGGJFSA-N
MW290.43 g/mol
LogP2.74
Rot. Bonds5

About (2S,3S)-3-methyl-4-methylsulfanyl-2-morpholin-4-yl-2-phenylbutanenitrile

(2S,3S)-3-methyl-4-methylsulfanyl-2-morpholin-4-yl-2-phenylbutanenitrile (PubChem CID 6991414) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is (2S,3S)-3-methyl-4-methylsulfanyl-2-morpholin-4-yl-2-phenylbutanenitrile.

Molecular Properties

Compound Name(2S,3S)-3-methyl-4-methylsulfanyl-2-morpholin-4-yl-2-phenylbutanenitrile
PubChem CID6991414
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name(2S,3S)-3-methyl-4-methylsulfanyl-2-morpholin-4-yl-2-phenylbutanenitrile
SMILESCSC[C@@H](C)[C@@](C#N)(c1ccccc1)N1CCOCC1
InChIInChI=1S/C16H22N2OS/c1-14(12-20-2)16(13-17,15-6-4-3-5-7-15)18-8-10-19-11-9-18/h3-7,14H,8-12H2,1-2H3/t14-,16+/m1/s1
InChIKeyAQDRSRXNFPPTIC-ZBFHGGJFSA-N
XLogP2.74
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-morpholin-4-yl-3-phenylpropanenitrile
CID 82081834
(2R)-3-methyl-2-morpholin-4-yl-2,4-diphenylbut-3-enenitrile
CID 7232130
4-(2-phenylbut-3-en-2-yl)morpholine
CID 132502608
2-methyl-3-morpholin-4-yl-3-oxo-2-phenylpropanenitrile
CID 14076583
6-[(2-methyl-3-morpholin-4-ylbutan-2-yl)amino]-2,2-diphenylhexanenitrile
CID 87829573
(2R)-N-[(1S)-2-methylsulfanyl-1-phenylethyl]-2-morpholin-4-ylpropan-1-amine
CID 99602446
2-methyl-4-(2-methylphenyl)-2-morpholin-4-ylbutanenitrile
CID 82089590
3-(4-bromophenyl)-2-methyl-2-morpholin-4-ylpropanenitrile
CID 82095044
N-(2,2-difluoro-2-phenylethyl)-1-morpholin-4-ylpropan-2-amine
CID 116788942
(2R)-2-chloro-2-[(R)-morpholin-4-yl(phenyl)methyl]butanenitrile
CID 673390
4-methyl-4-morpholin-4-yl-1-phenylpentan-3-ol
CID 79045884
4-[(4-methoxyphenyl)-diphenylmethyl]morpholine
CID 70697309

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-4-methylsulfanyl-2-morpholin-4-yl-2-phenylbutanenitrile?
The IUPAC name of (2S,3S)-3-methyl-4-methylsulfanyl-2-morpholin-4-yl-2-phenylbutanenitrile (CID 6991414) is (2S,3S)-3-methyl-4-methylsulfanyl-2-morpholin-4-yl-2-phenylbutanenitrile.
What is the SMILES notation for (2S,3S)-3-methyl-4-methylsulfanyl-2-morpholin-4-yl-2-phenylbutanenitrile?
The canonical SMILES for (2S,3S)-3-methyl-4-methylsulfanyl-2-morpholin-4-yl-2-phenylbutanenitrile is CSC[C@@H](C)[C@@](C#N)(c1ccccc1)N1CCOCC1.
What is the InChIKey of (2S,3S)-3-methyl-4-methylsulfanyl-2-morpholin-4-yl-2-phenylbutanenitrile?
The InChIKey is AQDRSRXNFPPTIC-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-14(12-20-2)16(13-17,15-6-4-3-5-7-15)18-8-10-19-11-9-18/h3-7,14H,8-12H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of (2S,3S)-3-methyl-4-methylsulfanyl-2-morpholin-4-yl-2-phenylbutanenitrile?
(2S,3S)-3-methyl-4-methylsulfanyl-2-morpholin-4-yl-2-phenylbutanenitrile has a molecular weight of 290.43 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-4-methylsulfanyl-2-morpholin-4-yl-2-phenylbutanenitrile is sourced from PubChem (CID 6991414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).