2-[2-(dimethylamino)ethylsulfanyl]-1-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]ethanone

C13H23F3N2O2S — CID 167803951

IUPAC2-[2-(dimethylamino)ethylsulfanyl]-1-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]ethanone
SMILESCC1CN(C(=O)CSCCN(C)C)CC(CC(F)(F)F)O1
InChIInChI=1S/C13H23F3N2O2S/c1-10-7-18(8-11(20-10)6-13(14,15)16)12(19)9-21-5-4-17(2)3/h10-11H,4-9H2,1-3H3
InChIKeyPEDXSLRASNIOSI-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.85
Rot. Bonds6

About 2-[2-(dimethylamino)ethylsulfanyl]-1-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]ethanone

2-[2-(dimethylamino)ethylsulfanyl]-1-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]ethanone (PubChem CID 167803951) has the molecular formula C13H23F3N2O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylsulfanyl]-1-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylsulfanyl]-1-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]ethanone
PubChem CID167803951
Molecular FormulaC13H23F3N2O2S
Molecular Weight328.40 g/mol
Exact Mass328.14
IUPAC Name2-[2-(dimethylamino)ethylsulfanyl]-1-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]ethanone
SMILESCC1CN(C(=O)CSCCN(C)C)CC(CC(F)(F)F)O1
InChIInChI=1S/C13H23F3N2O2S/c1-10-7-18(8-11(20-10)6-13(14,15)16)12(19)9-21-5-4-17(2)3/h10-11H,4-9H2,1-3H3
InChIKeyPEDXSLRASNIOSI-UHFFFAOYSA-N
XLogP1.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Morpholin-4-yl-2-(trifluoromethylsulfanyl)propan-1-one
CID 45815966
2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-propyl-N-(2,2,2-trifluoroethyl)acetamide
CID 51099485
(2S)-1-morpholin-4-yl-2-(trifluoromethylsulfanyl)propan-1-one
CID 93613931
(2R)-1-morpholin-4-yl-2-(trifluoromethylsulfanyl)propan-1-one
CID 93613932
2-(Difluoromethoxy)-1-(2-methylthiomorpholin-4-yl)ethanone
CID 126769533
1-[2-(Fluoromethyl)morpholin-4-yl]-2-methylsulfanylpropan-1-one
CID 126794051
2-[2-Oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl]sulfanyl-1-[2-(trifluoromethyl)morpholin-4-yl]ethanone
CID 166199028
N,N-dimethyl-2-{4-[3-(methylthio)propanoyl]-2-morpholinyl}ethanamine
CID 45224386
1-(2-Ethylmorpholin-4-yl)-2-methylsulfanylpropan-1-one
CID 45819811
1-[(2S)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]-3-methylsulfanylpropan-1-one
CID 25460016
1-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]-3-methylsulfanylpropan-1-one
CID 25460018
2-(2-Aminoethylsulfanyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 43249425

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylsulfanyl]-1-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]ethanone?
The IUPAC name of 2-[2-(dimethylamino)ethylsulfanyl]-1-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]ethanone (CID 167803951) is 2-[2-(dimethylamino)ethylsulfanyl]-1-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]ethanone.
What is the SMILES notation for 2-[2-(dimethylamino)ethylsulfanyl]-1-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]ethanone?
The canonical SMILES for 2-[2-(dimethylamino)ethylsulfanyl]-1-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]ethanone is CC1CN(C(=O)CSCCN(C)C)CC(CC(F)(F)F)O1.
What is the InChIKey of 2-[2-(dimethylamino)ethylsulfanyl]-1-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]ethanone?
The InChIKey is PEDXSLRASNIOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2S/c1-10-7-18(8-11(20-10)6-13(14,15)16)12(19)9-21-5-4-17(2)3/h10-11H,4-9H2,1-3H3.
What are the key properties of 2-[2-(dimethylamino)ethylsulfanyl]-1-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]ethanone?
2-[2-(dimethylamino)ethylsulfanyl]-1-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]ethanone has a molecular weight of 328.40 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylsulfanyl]-1-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]ethanone is sourced from PubChem (CID 167803951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).