2-butylsulfanyl-1-(2,6-dimethylmorpholin-4-yl)propan-1-one

C13H25NO2S — CID 78762084

IUPAC2-butylsulfanyl-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
SMILESCCCCSC(C)C(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C13H25NO2S/c1-5-6-7-17-12(4)13(15)14-8-10(2)16-11(3)9-14/h10-12H,5-9H2,1-4H3
InChIKeyLTYHLCCXHOZIAV-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.54
Rot. Bonds5

About 2-butylsulfanyl-1-(2,6-dimethylmorpholin-4-yl)propan-1-one

2-butylsulfanyl-1-(2,6-dimethylmorpholin-4-yl)propan-1-one (PubChem CID 78762084) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 2-butylsulfanyl-1-(2,6-dimethylmorpholin-4-yl)propan-1-one.

Molecular Properties

Compound Name2-butylsulfanyl-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
PubChem CID78762084
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name2-butylsulfanyl-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
SMILESCCCCSC(C)C(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C13H25NO2S/c1-5-6-7-17-12(4)13(15)14-8-10(2)16-11(3)9-14/h10-12H,5-9H2,1-4H3
InChIKeyLTYHLCCXHOZIAV-UHFFFAOYSA-N
XLogP2.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-1-(2-butylsulfanylpropanoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979823
(2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 95662681
2-amino-1-(2,6-dimethylmorpholin-4-yl)pentan-1-one
CID 43649994
(3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 119173766
2-amino-1-(2,6-dimethylmorpholin-4-yl)pentan-1-one;hydrochloride
CID 119261693
ethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate
CID 134037908
1-(2-butylsulfanylpropanoyl)piperidine-3-carboxamide
CID 134037918
(2S)-2-bromo-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 124552619
3-amino-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one
CID 104958278
1,2-bis(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 78786496
[1-[(2S)-2-butylsulfanylpropanoyl]piperidin-4-yl]methanesulfonamide
CID 95338369
(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 2-butylsulfanyl-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
The IUPAC name of 2-butylsulfanyl-1-(2,6-dimethylmorpholin-4-yl)propan-1-one (CID 78762084) is 2-butylsulfanyl-1-(2,6-dimethylmorpholin-4-yl)propan-1-one.
What is the SMILES notation for 2-butylsulfanyl-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
The canonical SMILES for 2-butylsulfanyl-1-(2,6-dimethylmorpholin-4-yl)propan-1-one is CCCCSC(C)C(=O)N1CC(C)OC(C)C1.
What is the InChIKey of 2-butylsulfanyl-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
The InChIKey is LTYHLCCXHOZIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-5-6-7-17-12(4)13(15)14-8-10(2)16-11(3)9-14/h10-12H,5-9H2,1-4H3.
What are the key properties of 2-butylsulfanyl-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
2-butylsulfanyl-1-(2,6-dimethylmorpholin-4-yl)propan-1-one has a molecular weight of 259.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-(2,6-dimethylmorpholin-4-yl)propan-1-one is sourced from PubChem (CID 78762084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).