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

C18H18FNO2S — CID 118898011

IUPACmethyl 4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(F)cc2)cc1N1CCSCC1
InChIInChI=1S/C18H18FNO2S/c1-22-18(21)16-7-4-14(13-2-5-15(19)6-3-13)12-17(16)20-8-10-23-11-9-20/h2-7,12H,8-11H2,1H3
InChIKeyWBFIJNWNBFFCMK-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.83
Rot. Bonds3

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

methyl 4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate (PubChem CID 118898011) has the molecular formula C18H18FNO2S and a molecular weight of 331.41 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate
PubChem CID118898011
Molecular FormulaC18H18FNO2S
Molecular Weight331.41 g/mol
Exact Mass331.10
IUPAC Namemethyl 4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(F)cc2)cc1N1CCSCC1
InChIInChI=1S/C18H18FNO2S/c1-22-18(21)16-7-4-14(13-2-5-15(19)6-3-13)12-17(16)20-8-10-23-11-9-20/h2-7,12H,8-11H2,1H3
InChIKeyWBFIJNWNBFFCMK-UHFFFAOYSA-N
XLogP3.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate?
The IUPAC name of methyl 4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate (CID 118898011) is methyl 4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate is COC(=O)c1ccc(-c2ccc(F)cc2)cc1N1CCSCC1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate?
The InChIKey is WBFIJNWNBFFCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2S/c1-22-18(21)16-7-4-14(13-2-5-15(19)6-3-13)12-17(16)20-8-10-23-11-9-20/h2-7,12H,8-11H2,1H3.
What are the key properties of methyl 4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate?
methyl 4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate has a molecular weight of 331.41 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate is sourced from PubChem (CID 118898011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).