methyl 5-[3-(trifluoromethyl)phenyl]thiomorpholine-3-carboxylate

C13H14F3NO2S — CID 65171178

IUPACmethyl 5-[3-(trifluoromethyl)phenyl]thiomorpholine-3-carboxylate
SMILESCOC(=O)C1CSCC(c2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C13H14F3NO2S/c1-19-12(18)11-7-20-6-10(17-11)8-3-2-4-9(5-8)13(14,15)16/h2-5,10-11,17H,6-7H2,1H3
InChIKeyXKKFXOWJCCMTMB-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.62
Rot. Bonds2

About methyl 5-[3-(trifluoromethyl)phenyl]thiomorpholine-3-carboxylate

methyl 5-[3-(trifluoromethyl)phenyl]thiomorpholine-3-carboxylate (PubChem CID 65171178) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is methyl 5-[3-(trifluoromethyl)phenyl]thiomorpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(trifluoromethyl)phenyl]thiomorpholine-3-carboxylate
PubChem CID65171178
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Namemethyl 5-[3-(trifluoromethyl)phenyl]thiomorpholine-3-carboxylate
SMILESCOC(=O)C1CSCC(c2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C13H14F3NO2S/c1-19-12(18)11-7-20-6-10(17-11)8-3-2-4-9(5-8)13(14,15)16/h2-5,10-11,17H,6-7H2,1H3
InChIKeyXKKFXOWJCCMTMB-UHFFFAOYSA-N
XLogP2.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(4-propan-2-yloxyphenyl)thiomorpholine-3-carboxylate
CID 65171527
methyl 5-(2,5-difluorophenyl)thiomorpholine-3-carboxylate
CID 65170875
methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 134162390
3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]thiomorpholine
CID 66228533
methyl (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 97053978
methyl 5-(5-bromo-2-fluorophenyl)thiomorpholine-3-carboxylate
CID 82972948
methyl 4-(3-fluorophenyl)azetidine-2-carboxylate
CID 105462660
methyl 6-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 117168204
methyl (2R,6S)-6-(3-fluorophenyl)piperidine-2-carboxylate
CID 24770518
methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate
CID 101035785
methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate
CID 166640242
methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate
CID 67256593

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(trifluoromethyl)phenyl]thiomorpholine-3-carboxylate?
The IUPAC name of methyl 5-[3-(trifluoromethyl)phenyl]thiomorpholine-3-carboxylate (CID 65171178) is methyl 5-[3-(trifluoromethyl)phenyl]thiomorpholine-3-carboxylate.
What is the SMILES notation for methyl 5-[3-(trifluoromethyl)phenyl]thiomorpholine-3-carboxylate?
The canonical SMILES for methyl 5-[3-(trifluoromethyl)phenyl]thiomorpholine-3-carboxylate is COC(=O)C1CSCC(c2cccc(C(F)(F)F)c2)N1.
What is the InChIKey of methyl 5-[3-(trifluoromethyl)phenyl]thiomorpholine-3-carboxylate?
The InChIKey is XKKFXOWJCCMTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c1-19-12(18)11-7-20-6-10(17-11)8-3-2-4-9(5-8)13(14,15)16/h2-5,10-11,17H,6-7H2,1H3.
What are the key properties of methyl 5-[3-(trifluoromethyl)phenyl]thiomorpholine-3-carboxylate?
methyl 5-[3-(trifluoromethyl)phenyl]thiomorpholine-3-carboxylate has a molecular weight of 305.32 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(trifluoromethyl)phenyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 65171178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).