bis(4-fluorophenyl)methyl (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate

C20H21F2NOS2 — CID 1032637

IUPACbis(4-fluorophenyl)methyl (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate
SMILESC[C@@H]1CN(C(=S)SC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)O1
InChIInChI=1S/C20H21F2NOS2/c1-13-11-23(12-14(2)24-13)20(25)26-19(15-3-7-17(21)8-4-15)16-5-9-18(22)10-6-16/h3-10,13-14,19H,11-12H2,1-2H3/t13-,14-/m1/s1
InChIKeySXXPTJDSWHQGJT-ZIAGYGMSSA-N
MW393.52 g/mol
LogP5.18
Rot. Bonds3

About bis(4-fluorophenyl)methyl (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate

bis(4-fluorophenyl)methyl (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate (PubChem CID 1032637) has the molecular formula C20H21F2NOS2 and a molecular weight of 393.52 g/mol. Its IUPAC name is bis(4-fluorophenyl)methyl (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate.

Molecular Properties

Compound Namebis(4-fluorophenyl)methyl (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate
PubChem CID1032637
Molecular FormulaC20H21F2NOS2
Molecular Weight393.52 g/mol
Exact Mass393.10
IUPAC Namebis(4-fluorophenyl)methyl (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate
SMILESC[C@@H]1CN(C(=S)SC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)O1
InChIInChI=1S/C20H21F2NOS2/c1-13-11-23(12-14(2)24-13)20(25)26-19(15-3-7-17(21)8-4-15)16-5-9-18(22)10-6-16/h3-10,13-14,19H,11-12H2,1-2H3/t13-,14-/m1/s1
InChIKeySXXPTJDSWHQGJT-ZIAGYGMSSA-N
XLogP5.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.52
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluorophenyl)methanethione
CID 930357
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-propan-2-ylphenyl)methanethione
CID 40963206
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121974
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121972
N-(2,4-difluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 2957705
(2,6-dimethylmorpholin-4-yl)-(4-methylphenyl)methanethione
CID 2957337
N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide
CID 27661594
(2S)-1-[bis(4-fluorophenyl)methoxy]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 8009015
4-[(1S)-1-(4-fluorophenyl)ethyl]-2-hydroxy-6-methylmorpholine-3-carbaldehyde
CID 174554386
1-(2,6-dimethylmorpholin-4-yl)-2-[2-[(4-fluorophenyl)-hydroxymethyl]imidazol-1-yl]ethanone
CID 119044339
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 51147705
4-[3-(4-fluorophenyl)-3-pyridin-4-ylpropyl]-2,6-dimethylmorpholine
CID 18354657

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)methyl (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate?
The IUPAC name of bis(4-fluorophenyl)methyl (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate (CID 1032637) is bis(4-fluorophenyl)methyl (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate.
What is the SMILES notation for bis(4-fluorophenyl)methyl (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate?
The canonical SMILES for bis(4-fluorophenyl)methyl (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate is C[C@@H]1CN(C(=S)SC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)O1.
What is the InChIKey of bis(4-fluorophenyl)methyl (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate?
The InChIKey is SXXPTJDSWHQGJT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H21F2NOS2/c1-13-11-23(12-14(2)24-13)20(25)26-19(15-3-7-17(21)8-4-15)16-5-9-18(22)10-6-16/h3-10,13-14,19H,11-12H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of bis(4-fluorophenyl)methyl (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate?
bis(4-fluorophenyl)methyl (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate has a molecular weight of 393.52 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)methyl (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate is sourced from PubChem (CID 1032637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).