[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluorophenyl)methanethione

C13H16FNOS — CID 930357

IUPAC[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluorophenyl)methanethione
SMILESC[C@H]1CN(C(=S)c2ccc(F)cc2)C[C@H](C)O1
InChIInChI=1S/C13H16FNOS/c1-9-7-15(8-10(2)16-9)13(17)11-3-5-12(14)6-4-11/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyKCVXPZNTNCURCJ-UWVGGRQHSA-N
MW253.34 g/mol
LogP2.61
Rot. Bonds1

About [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluorophenyl)methanethione

[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluorophenyl)methanethione (PubChem CID 930357) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluorophenyl)methanethione.

Molecular Properties

Compound Name[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluorophenyl)methanethione
PubChem CID930357
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluorophenyl)methanethione
SMILESC[C@H]1CN(C(=S)c2ccc(F)cc2)C[C@H](C)O1
InChIInChI=1S/C13H16FNOS/c1-9-7-15(8-10(2)16-9)13(17)11-3-5-12(14)6-4-11/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyKCVXPZNTNCURCJ-UWVGGRQHSA-N
XLogP2.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylmorpholin-4-yl)-(4-methylphenyl)methanethione
CID 2957337
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-propan-2-ylphenyl)methanethione
CID 40963206
bis(4-fluorophenyl)methyl (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 1032637
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-hydroxyphenyl)methanethione
CID 970795
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3-methoxyphenyl)methanethione
CID 135764170
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121972
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121974
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
N-(2,4-difluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 2957705
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3-methoxyphenyl)methanethione
CID 40963220
(4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 103932972
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione
CID 40963230

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluorophenyl)methanethione?
The IUPAC name of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluorophenyl)methanethione (CID 930357) is [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluorophenyl)methanethione.
What is the SMILES notation for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluorophenyl)methanethione?
The canonical SMILES for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluorophenyl)methanethione is C[C@H]1CN(C(=S)c2ccc(F)cc2)C[C@H](C)O1.
What is the InChIKey of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluorophenyl)methanethione?
The InChIKey is KCVXPZNTNCURCJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H16FNOS/c1-9-7-15(8-10(2)16-9)13(17)11-3-5-12(14)6-4-11/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluorophenyl)methanethione?
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluorophenyl)methanethione has a molecular weight of 253.34 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluorophenyl)methanethione is sourced from PubChem (CID 930357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).