[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone

C13H16FNO2S — CID 107036472

IUPAC[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(F)c(S)c2)C[C@H](C)O1
InChIInChI=1S/C13H16FNO2S/c1-8-6-15(7-9(2)17-8)13(16)10-3-4-11(14)12(18)5-10/h3-5,8-9,18H,6-7H2,1-2H3/t8-,9+
InChIKeyWPRDIEJQOZHMGB-DTORHVGOSA-N
MW269.34 g/mol
LogP2.36
Rot. Bonds1

About [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone

[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone (PubChem CID 107036472) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone.

Molecular Properties

Compound Name[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone
PubChem CID107036472
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(F)c(S)c2)C[C@H](C)O1
InChIInChI=1S/C13H16FNO2S/c1-8-6-15(7-9(2)17-8)13(16)10-3-4-11(14)12(18)5-10/h3-5,8-9,18H,6-7H2,1-2H3/t8-,9+
InChIKeyWPRDIEJQOZHMGB-DTORHVGOSA-N
XLogP2.36
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 107028932
(4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 107031820
(4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 103932972
[1-(3,4-difluorobenzoyl)azetidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 90513597
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
(3,4-dichlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 3339174
(3,4-dichlorophenyl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7724523
(3,4-dichlorophenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 7722716
4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051085
4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051084
(3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027839
[3,5-difluoro-4-(methylamino)phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104960474

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone?
The IUPAC name of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone (CID 107036472) is [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone.
What is the SMILES notation for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone?
The canonical SMILES for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone is C[C@@H]1CN(C(=O)c2ccc(F)c(S)c2)C[C@H](C)O1.
What is the InChIKey of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone?
The InChIKey is WPRDIEJQOZHMGB-DTORHVGOSA-N. The full InChI is InChI=1S/C13H16FNO2S/c1-8-6-15(7-9(2)17-8)13(16)10-3-4-11(14)12(18)5-10/h3-5,8-9,18H,6-7H2,1-2H3/t8-,9+.
What are the key properties of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone?
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone has a molecular weight of 269.34 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone is sourced from PubChem (CID 107036472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).