(4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one

C16H23NO3S2 — CID 129380735

IUPAC(4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one
SMILESC[C@H](CCC(=O)N1CCSC[C@H]1S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C16H23NO3S2/c1-13(14-6-4-3-5-7-14)8-9-15(18)17-10-11-21-12-16(17)22(2,19)20/h3-7,13,16H,8-12H2,1-2H3/t13-,16-/m1/s1
InChIKeyKKYLHXMEGGMVEX-CZUORRHYSA-N
MW341.50 g/mol
LogP2.52
Rot. Bonds5

About (4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one

(4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one (PubChem CID 129380735) has the molecular formula C16H23NO3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one.

Molecular Properties

Compound Name(4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one
PubChem CID129380735
Molecular FormulaC16H23NO3S2
Molecular Weight341.50 g/mol
Exact Mass341.11
IUPAC Name(4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one
SMILESC[C@H](CCC(=O)N1CCSC[C@H]1S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C16H23NO3S2/c1-13(14-6-4-3-5-7-14)8-9-15(18)17-10-11-21-12-16(17)22(2,19)20/h3-7,13,16H,8-12H2,1-2H3/t13-,16-/m1/s1
InChIKeyKKYLHXMEGGMVEX-CZUORRHYSA-N
XLogP2.52
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 66384140
5-amino-4-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)pentan-1-one
CID 82688884
2-[3-(difluoromethyl)phenyl]-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone
CID 129358749
3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
CID 66384162
2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 66381773
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone
CID 66382518
4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66383779
3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide
CID 66384218
2-(3-methylsulfonylthiomorpholin-4-yl)-1-phenylethanamine
CID 66383750
4-amino-1-(3-phenylthiomorpholin-4-yl)pentan-1-one
CID 120559857
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one
CID 107031839
2-(3-methylsulfonylthiomorpholin-4-yl)-2-phenylethanamine
CID 66381780

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one?
The IUPAC name of (4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one (CID 129380735) is (4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one.
What is the SMILES notation for (4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one?
The canonical SMILES for (4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one is C[C@H](CCC(=O)N1CCSC[C@H]1S(C)(=O)=O)c1ccccc1.
What is the InChIKey of (4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one?
The InChIKey is KKYLHXMEGGMVEX-CZUORRHYSA-N. The full InChI is InChI=1S/C16H23NO3S2/c1-13(14-6-4-3-5-7-14)8-9-15(18)17-10-11-21-12-16(17)22(2,19)20/h3-7,13,16H,8-12H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of (4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one?
(4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one has a molecular weight of 341.50 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one is sourced from PubChem (CID 129380735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).