(3R)-4-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]thiomorpholine

C12H14F3NO2S2 — CID 124617909

IUPAC(3R)-4-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]thiomorpholine
SMILESCS(=O)(=O)N1CCSC[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO2S2/c1-20(17,18)16-5-6-19-8-11(16)9-3-2-4-10(7-9)12(13,14)15/h2-4,7,11H,5-6,8H2,1H3/t11-/m0/s1
InChIKeyYQQFFMOKDDKSKS-NSHDSACASA-N
MW325.38 g/mol
LogP2.75
Rot. Bonds2

About (3R)-4-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]thiomorpholine

(3R)-4-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]thiomorpholine (PubChem CID 124617909) has the molecular formula C12H14F3NO2S2 and a molecular weight of 325.38 g/mol. Its IUPAC name is (3R)-4-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]thiomorpholine.

Molecular Properties

Compound Name(3R)-4-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]thiomorpholine
PubChem CID124617909
Molecular FormulaC12H14F3NO2S2
Molecular Weight325.38 g/mol
Exact Mass325.04
IUPAC Name(3R)-4-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]thiomorpholine
SMILESCS(=O)(=O)N1CCSC[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO2S2/c1-20(17,18)16-5-6-19-8-11(16)9-3-2-4-10(7-9)12(13,14)15/h2-4,7,11H,5-6,8H2,1H3/t11-/m0/s1
InChIKeyYQQFFMOKDDKSKS-NSHDSACASA-N
XLogP2.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[3-[3-(trifluoromethyl)phenyl]thiomorpholin-4-yl]propan-2-amine;hydrochloride
CID 120852531
1-methylsulfonyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 128963640
1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine
CID 59485705
2-[3-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione
CID 82905845
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963
(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine
CID 51694768
(3R,5R)-1-(2-methoxyethylsulfonyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 99703425
1-(4-methylthiomorpholin-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 106444508
1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 18722940
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane
CID 90569060
3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]thiomorpholine
CID 66228533

Frequently Asked Questions

What is the IUPAC name of (3R)-4-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]thiomorpholine?
The IUPAC name of (3R)-4-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]thiomorpholine (CID 124617909) is (3R)-4-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]thiomorpholine.
What is the SMILES notation for (3R)-4-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]thiomorpholine?
The canonical SMILES for (3R)-4-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]thiomorpholine is CS(=O)(=O)N1CCSC[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R)-4-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]thiomorpholine?
The InChIKey is YQQFFMOKDDKSKS-NSHDSACASA-N. The full InChI is InChI=1S/C12H14F3NO2S2/c1-20(17,18)16-5-6-19-8-11(16)9-3-2-4-10(7-9)12(13,14)15/h2-4,7,11H,5-6,8H2,1H3/t11-/m0/s1.
What are the key properties of (3R)-4-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]thiomorpholine?
(3R)-4-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]thiomorpholine has a molecular weight of 325.38 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]thiomorpholine is sourced from PubChem (CID 124617909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).