methyl 5-(5-bromo-2-fluorophenyl)thiomorpholine-3-carboxylate

C12H13BrFNO2S — CID 82972948

IUPACmethyl 5-(5-bromo-2-fluorophenyl)thiomorpholine-3-carboxylate
SMILESCOC(=O)C1CSCC(c2cc(Br)ccc2F)N1
InChIInChI=1S/C12H13BrFNO2S/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
InChIKeyXNKFGWCPOJDKKE-UHFFFAOYSA-N
MW334.21 g/mol
LogP2.51
Rot. Bonds2

About methyl 5-(5-bromo-2-fluorophenyl)thiomorpholine-3-carboxylate

methyl 5-(5-bromo-2-fluorophenyl)thiomorpholine-3-carboxylate (PubChem CID 82972948) has the molecular formula C12H13BrFNO2S and a molecular weight of 334.21 g/mol. Its IUPAC name is methyl 5-(5-bromo-2-fluorophenyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-bromo-2-fluorophenyl)thiomorpholine-3-carboxylate
PubChem CID82972948
Molecular FormulaC12H13BrFNO2S
Molecular Weight334.21 g/mol
Exact Mass332.98
IUPAC Namemethyl 5-(5-bromo-2-fluorophenyl)thiomorpholine-3-carboxylate
SMILESCOC(=O)C1CSCC(c2cc(Br)ccc2F)N1
InChIInChI=1S/C12H13BrFNO2S/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
InChIKeyXNKFGWCPOJDKKE-UHFFFAOYSA-N
XLogP2.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(2,5-difluorophenyl)thiomorpholine-3-carboxylate
CID 65170875
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-(4-propan-2-yloxyphenyl)thiomorpholine-3-carboxylate
CID 65171527
methyl (3R,5S)-5-methylthiomorpholine-3-carboxylate
CID 12858816
methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate
CID 166640242
methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 24902883
3-(5-bromo-2-fluorophenyl)-5-methyl-1,4-thiazinane 1-oxide
CID 82973307
methyl (2S,6R)-6-(4-bromophenyl)-4-oxopiperidine-2-carboxylate
CID 71507820
methyl 5-(3,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
CID 65171391
methyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate
CID 65170989

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-bromo-2-fluorophenyl)thiomorpholine-3-carboxylate?
The IUPAC name of methyl 5-(5-bromo-2-fluorophenyl)thiomorpholine-3-carboxylate (CID 82972948) is methyl 5-(5-bromo-2-fluorophenyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for methyl 5-(5-bromo-2-fluorophenyl)thiomorpholine-3-carboxylate?
The canonical SMILES for methyl 5-(5-bromo-2-fluorophenyl)thiomorpholine-3-carboxylate is COC(=O)C1CSCC(c2cc(Br)ccc2F)N1.
What is the InChIKey of methyl 5-(5-bromo-2-fluorophenyl)thiomorpholine-3-carboxylate?
The InChIKey is XNKFGWCPOJDKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2S/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-(5-bromo-2-fluorophenyl)thiomorpholine-3-carboxylate?
methyl 5-(5-bromo-2-fluorophenyl)thiomorpholine-3-carboxylate has a molecular weight of 334.21 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-bromo-2-fluorophenyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 82972948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).