(2S)-2-amino-1-(3,3-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one

C11H22N2O2S — CID 61430245

IUPAC(2S)-2-amino-1-(3,3-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCOCC1(C)C
InChIInChI=1S/C11H22N2O2S/c1-11(2)8-15-6-5-13(11)10(14)9(12)4-7-16-3/h9H,4-8,12H2,1-3H3/t9-/m0/s1
InChIKeyDJQRVQDNRJUSGT-VIFPVBQESA-N
MW246.38 g/mol
LogP0.70
Rot. Bonds4

About (2S)-2-amino-1-(3,3-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-(3,3-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one (PubChem CID 61430245) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is (2S)-2-amino-1-(3,3-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(3,3-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one
PubChem CID61430245
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name(2S)-2-amino-1-(3,3-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCOCC1(C)C
InChIInChI=1S/C11H22N2O2S/c1-11(2)8-15-6-5-13(11)10(14)9(12)4-7-16-3/h9H,4-8,12H2,1-3H3/t9-/m0/s1
InChIKeyDJQRVQDNRJUSGT-VIFPVBQESA-N
XLogP0.70
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3,3-dimethylmorpholin-4-yl)-5-methoxypentan-1-one
CID 81088420
2-amino-1-(3,3-dimethylmorpholin-4-yl)-4-methylpentan-1-one
CID 61430745
(2S)-2-amino-1-(3,3-dimethylmorpholin-4-yl)-3-phenylpropan-1-one
CID 61430243
(2R)-1-(3,3-dimethylmorpholin-4-yl)-2-hydroxypropan-1-one
CID 126987422
(2S)-2-amino-1-(2,2-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 119294273
(2R)-2-amino-4-methylsulfanyl-1-(1,2-oxazolidin-2-yl)butan-1-one
CID 104908986
4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,3-dimethylpiperazin-2-one
CID 55218249
(2R)-2-amino-4-methylsulfanyl-1-(6-oxa-9-azaspiro[4.5]decan-9-yl)butan-1-one
CID 99703756
1-(3,3-dimethylmorpholin-4-yl)-2-methoxypropan-1-one
CID 48521768
1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 104908422
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824
(2S)-2-amino-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanylbutan-1-one
CID 91636201

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3,3-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(3,3-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one (CID 61430245) is (2S)-2-amino-1-(3,3-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(3,3-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(3,3-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1CCOCC1(C)C.
What is the InChIKey of (2S)-2-amino-1-(3,3-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one?
The InChIKey is DJQRVQDNRJUSGT-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-11(2)8-15-6-5-13(11)10(14)9(12)4-7-16-3/h9H,4-8,12H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-2-amino-1-(3,3-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-(3,3-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one has a molecular weight of 246.38 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3,3-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 61430245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).