(2S)-2-(3-fluorophenoxy)-1-[(3S)-3-methylsulfonylthiomorpholin-4-yl]propan-1-one

C14H18FNO4S2 — CID 125131194

IUPAC(2S)-2-(3-fluorophenoxy)-1-[(3S)-3-methylsulfonylthiomorpholin-4-yl]propan-1-one
SMILESC[C@H](Oc1cccc(F)c1)C(=O)N1CCSC[C@@H]1S(C)(=O)=O
InChIInChI=1S/C14H18FNO4S2/c1-10(20-12-5-3-4-11(15)8-12)14(17)16-6-7-21-9-13(16)22(2,18)19/h3-5,8,10,13H,6-7,9H2,1-2H3/t10-,13-/m0/s1
InChIKeyWTAGCZBDZNJIBY-GWCFXTLKSA-N
MW347.43 g/mol
LogP1.54
Rot. Bonds4

About (2S)-2-(3-fluorophenoxy)-1-[(3S)-3-methylsulfonylthiomorpholin-4-yl]propan-1-one

(2S)-2-(3-fluorophenoxy)-1-[(3S)-3-methylsulfonylthiomorpholin-4-yl]propan-1-one (PubChem CID 125131194) has the molecular formula C14H18FNO4S2 and a molecular weight of 347.43 g/mol. Its IUPAC name is (2S)-2-(3-fluorophenoxy)-1-[(3S)-3-methylsulfonylthiomorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(3-fluorophenoxy)-1-[(3S)-3-methylsulfonylthiomorpholin-4-yl]propan-1-one
PubChem CID125131194
Molecular FormulaC14H18FNO4S2
Molecular Weight347.43 g/mol
Exact Mass347.07
IUPAC Name(2S)-2-(3-fluorophenoxy)-1-[(3S)-3-methylsulfonylthiomorpholin-4-yl]propan-1-one
SMILESC[C@H](Oc1cccc(F)c1)C(=O)N1CCSC[C@@H]1S(C)(=O)=O
InChIInChI=1S/C14H18FNO4S2/c1-10(20-12-5-3-4-11(15)8-12)14(17)16-6-7-21-9-13(16)22(2,18)19/h3-5,8,10,13H,6-7,9H2,1-2H3/t10-,13-/m0/s1
InChIKeyWTAGCZBDZNJIBY-GWCFXTLKSA-N
XLogP1.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one
CID 107031839
(4-fluoro-2-hydroxyphenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 103888895
1-(4-acetylpiperazin-1-yl)-2-(3-fluorophenoxy)propan-1-one
CID 86925844
(2S)-1-[2-(3-fluorophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 66263133
2-[3-(difluoromethyl)phenyl]-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone
CID 129358749
(3S)-4-[(2S)-2-(3-fluorophenoxy)propanoyl]morpholine-3-carboxylic acid
CID 124513571
(4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one
CID 129380735
N-cyclopropyl-1-[2-(3-fluorophenoxy)propanoyl]pyrrolidine-2-carboxamide
CID 86927916
4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
CID 80544886
2-(3-fluorophenoxy)-1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one
CID 71977634
4-[2-(3-fluorophenoxy)propanoyl]piperazine-2,6-dione
CID 66083720
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 120737414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluorophenoxy)-1-[(3S)-3-methylsulfonylthiomorpholin-4-yl]propan-1-one?
The IUPAC name of (2S)-2-(3-fluorophenoxy)-1-[(3S)-3-methylsulfonylthiomorpholin-4-yl]propan-1-one (CID 125131194) is (2S)-2-(3-fluorophenoxy)-1-[(3S)-3-methylsulfonylthiomorpholin-4-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(3-fluorophenoxy)-1-[(3S)-3-methylsulfonylthiomorpholin-4-yl]propan-1-one?
The canonical SMILES for (2S)-2-(3-fluorophenoxy)-1-[(3S)-3-methylsulfonylthiomorpholin-4-yl]propan-1-one is C[C@H](Oc1cccc(F)c1)C(=O)N1CCSC[C@@H]1S(C)(=O)=O.
What is the InChIKey of (2S)-2-(3-fluorophenoxy)-1-[(3S)-3-methylsulfonylthiomorpholin-4-yl]propan-1-one?
The InChIKey is WTAGCZBDZNJIBY-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H18FNO4S2/c1-10(20-12-5-3-4-11(15)8-12)14(17)16-6-7-21-9-13(16)22(2,18)19/h3-5,8,10,13H,6-7,9H2,1-2H3/t10-,13-/m0/s1.
What are the key properties of (2S)-2-(3-fluorophenoxy)-1-[(3S)-3-methylsulfonylthiomorpholin-4-yl]propan-1-one?
(2S)-2-(3-fluorophenoxy)-1-[(3S)-3-methylsulfonylthiomorpholin-4-yl]propan-1-one has a molecular weight of 347.43 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluorophenoxy)-1-[(3S)-3-methylsulfonylthiomorpholin-4-yl]propan-1-one is sourced from PubChem (CID 125131194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).