(2S)-2-amino-1-[2-(2,4-dimethylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one

C17H26N2O2S — CID 75429794

IUPAC(2S)-2-amino-1-[2-(2,4-dimethylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCOC(c2ccc(C)cc2C)C1
InChIInChI=1S/C17H26N2O2S/c1-12-4-5-14(13(2)10-12)16-11-19(7-8-21-16)17(20)15(18)6-9-22-3/h4-5,10,15-16H,6-9,11,18H2,1-3H3/t15-,16?/m0/s1
InChIKeyBKURXVVWSIBHAV-VYRBHSGPSA-N
MW322.47 g/mol
LogP2.28
Rot. Bonds5

About (2S)-2-amino-1-[2-(2,4-dimethylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-[2-(2,4-dimethylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one (PubChem CID 75429794) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is (2S)-2-amino-1-[2-(2,4-dimethylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[2-(2,4-dimethylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one
PubChem CID75429794
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name(2S)-2-amino-1-[2-(2,4-dimethylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCOC(c2ccc(C)cc2C)C1
InChIInChI=1S/C17H26N2O2S/c1-12-4-5-14(13(2)10-12)16-11-19(7-8-21-16)17(20)15(18)6-9-22-3/h4-5,10,15-16H,6-9,11,18H2,1-3H3/t15-,16?/m0/s1
InChIKeyBKURXVVWSIBHAV-VYRBHSGPSA-N
XLogP2.28
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-[2-(2,4-dimethylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 75429793
(2S)-2-amino-1-[(2R)-2-(2-methylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one
CID 124595664
(2S)-2-amino-1-[2-(2-fluorophenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one
CID 154750663
[2-(2,4-dimethylphenyl)morpholin-4-yl]-[1-(methoxymethyl)cyclobutyl]methanone
CID 126802530
1-[2-(2,4-dimethylphenyl)morpholin-4-yl]-3-methoxypropan-2-ol
CID 71869593
(2S)-2-amino-4-methylsulfanyl-1-[2-(oxolan-2-yl)morpholin-4-yl]butan-1-one
CID 119344999
2-(2,4-dimethylphenyl)-4-(2-propan-2-ylsulfonylethyl)morpholine
CID 71977182
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824
2-amino-1-[2-(3-bromophenyl)morpholin-4-yl]pentan-1-one;hydrochloride
CID 86779755
(2S)-2-amino-1-[2-(4-chlorophenyl)morpholin-4-yl]pentan-1-one
CID 107569033
2-amino-1-[2-(4-bromophenyl)morpholin-4-yl]pentan-1-one
CID 119302691
(2S)-2-amino-1-(2-phenylmorpholin-4-yl)hexan-1-one
CID 103831208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[2-(2,4-dimethylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[2-(2,4-dimethylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one (CID 75429794) is (2S)-2-amino-1-[2-(2,4-dimethylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[2-(2,4-dimethylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[2-(2,4-dimethylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1CCOC(c2ccc(C)cc2C)C1.
What is the InChIKey of (2S)-2-amino-1-[2-(2,4-dimethylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is BKURXVVWSIBHAV-VYRBHSGPSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-12-4-5-14(13(2)10-12)16-11-19(7-8-21-16)17(20)15(18)6-9-22-3/h4-5,10,15-16H,6-9,11,18H2,1-3H3/t15-,16?/m0/s1.
What are the key properties of (2S)-2-amino-1-[2-(2,4-dimethylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-[2-(2,4-dimethylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 322.47 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[2-(2,4-dimethylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 75429794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).