methyl 5-bromo-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate

C18H17BrFNO2S — CID 118897566

IUPACmethyl 5-bromo-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(Br)c(-c2ccc(F)cc2)cc1N1CCSCC1
InChIInChI=1S/C18H17BrFNO2S/c1-23-18(22)15-10-16(19)14(12-2-4-13(20)5-3-12)11-17(15)21-6-8-24-9-7-21/h2-5,10-11H,6-9H2,1H3
InChIKeyUSBQXLQKPCNQEJ-UHFFFAOYSA-N
MW410.31 g/mol
LogP4.59
Rot. Bonds3

About methyl 5-bromo-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate

methyl 5-bromo-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate (PubChem CID 118897566) has the molecular formula C18H17BrFNO2S and a molecular weight of 410.31 g/mol. Its IUPAC name is methyl 5-bromo-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate
PubChem CID118897566
Molecular FormulaC18H17BrFNO2S
Molecular Weight410.31 g/mol
Exact Mass409.01
IUPAC Namemethyl 5-bromo-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(Br)c(-c2ccc(F)cc2)cc1N1CCSCC1
InChIInChI=1S/C18H17BrFNO2S/c1-23-18(22)15-10-16(19)14(12-2-4-13(20)5-3-12)11-17(15)21-6-8-24-9-7-21/h2-5,10-11H,6-9H2,1H3
InChIKeyUSBQXLQKPCNQEJ-UHFFFAOYSA-N
XLogP4.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-bromo-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate?
The IUPAC name of methyl 5-bromo-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate (CID 118897566) is methyl 5-bromo-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate.
What is the SMILES notation for methyl 5-bromo-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate?
The canonical SMILES for methyl 5-bromo-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate is COC(=O)c1cc(Br)c(-c2ccc(F)cc2)cc1N1CCSCC1.
What is the InChIKey of methyl 5-bromo-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate?
The InChIKey is USBQXLQKPCNQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO2S/c1-23-18(22)15-10-16(19)14(12-2-4-13(20)5-3-12)11-17(15)21-6-8-24-9-7-21/h2-5,10-11H,6-9H2,1H3.
What are the key properties of methyl 5-bromo-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate?
methyl 5-bromo-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate has a molecular weight of 410.31 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate is sourced from PubChem (CID 118897566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).