methyl 5-(2,5-difluorophenyl)thiomorpholine-3-carboxylate

C12H13F2NO2S — CID 65170875

IUPACmethyl 5-(2,5-difluorophenyl)thiomorpholine-3-carboxylate
SMILESCOC(=O)C1CSCC(c2cc(F)ccc2F)N1
InChIInChI=1S/C12H13F2NO2S/c1-17-12(16)11-6-18-5-10(15-11)8-4-7(13)2-3-9(8)14/h2-4,10-11,15H,5-6H2,1H3
InChIKeyTZWQAWHXBULCOO-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.88
Rot. Bonds2

About methyl 5-(2,5-difluorophenyl)thiomorpholine-3-carboxylate

methyl 5-(2,5-difluorophenyl)thiomorpholine-3-carboxylate (PubChem CID 65170875) has the molecular formula C12H13F2NO2S and a molecular weight of 273.30 g/mol. Its IUPAC name is methyl 5-(2,5-difluorophenyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,5-difluorophenyl)thiomorpholine-3-carboxylate
PubChem CID65170875
Molecular FormulaC12H13F2NO2S
Molecular Weight273.30 g/mol
Exact Mass273.06
IUPAC Namemethyl 5-(2,5-difluorophenyl)thiomorpholine-3-carboxylate
SMILESCOC(=O)C1CSCC(c2cc(F)ccc2F)N1
InChIInChI=1S/C12H13F2NO2S/c1-17-12(16)11-6-18-5-10(15-11)8-4-7(13)2-3-9(8)14/h2-4,10-11,15H,5-6H2,1H3
InChIKeyTZWQAWHXBULCOO-UHFFFAOYSA-N
XLogP1.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(5-bromo-2-fluorophenyl)thiomorpholine-3-carboxylate
CID 82972948
methyl 5-thiophen-2-ylthiomorpholine-3-carboxylate
CID 65171078
methyl 5-(3-methoxyphenyl)thiomorpholine-3-carboxylate
CID 65171376
methyl 5-[3-(trifluoromethyl)phenyl]thiomorpholine-3-carboxylate
CID 65171178
methyl 5-(2-chloro-4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
CID 65170891
methyl 5-(4-propan-2-yloxyphenyl)thiomorpholine-3-carboxylate
CID 65171527
methyl (3R,5S)-5-methylthiomorpholine-3-carboxylate
CID 12858816
methyl 4-(3-fluorophenyl)azetidine-2-carboxylate
CID 105462660
methyl (2R,6S)-6-(3-fluorophenyl)piperidine-2-carboxylate
CID 24770518
methyl 6-(3-fluorophenyl)piperidine-2-carboxylate
CID 117168179
methyl 5-(3,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
CID 65171391
methyl 5-tert-butylthiomorpholine-3-carboxylate
CID 65170978

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,5-difluorophenyl)thiomorpholine-3-carboxylate?
The IUPAC name of methyl 5-(2,5-difluorophenyl)thiomorpholine-3-carboxylate (CID 65170875) is methyl 5-(2,5-difluorophenyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for methyl 5-(2,5-difluorophenyl)thiomorpholine-3-carboxylate?
The canonical SMILES for methyl 5-(2,5-difluorophenyl)thiomorpholine-3-carboxylate is COC(=O)C1CSCC(c2cc(F)ccc2F)N1.
What is the InChIKey of methyl 5-(2,5-difluorophenyl)thiomorpholine-3-carboxylate?
The InChIKey is TZWQAWHXBULCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2S/c1-17-12(16)11-6-18-5-10(15-11)8-4-7(13)2-3-9(8)14/h2-4,10-11,15H,5-6H2,1H3.
What are the key properties of methyl 5-(2,5-difluorophenyl)thiomorpholine-3-carboxylate?
methyl 5-(2,5-difluorophenyl)thiomorpholine-3-carboxylate has a molecular weight of 273.30 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,5-difluorophenyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 65170875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).