methyl 4-(thiomorpholin-4-ylmethyl)benzoate

C13H17NO2S — CID 10106210

IUPACmethyl 4-(thiomorpholin-4-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(CN2CCSCC2)cc1
InChIInChI=1S/C13H17NO2S/c1-16-13(15)12-4-2-11(3-5-12)10-14-6-8-17-9-7-14/h2-5H,6-10H2,1H3
InChIKeyLEEYOAINGYHIQD-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.02
Rot. Bonds3

About methyl 4-(thiomorpholin-4-ylmethyl)benzoate

methyl 4-(thiomorpholin-4-ylmethyl)benzoate (PubChem CID 10106210) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is methyl 4-(thiomorpholin-4-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(thiomorpholin-4-ylmethyl)benzoate
PubChem CID10106210
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Namemethyl 4-(thiomorpholin-4-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(CN2CCSCC2)cc1
InChIInChI=1S/C13H17NO2S/c1-16-13(15)12-4-2-11(3-5-12)10-14-6-8-17-9-7-14/h2-5H,6-10H2,1H3
InChIKeyLEEYOAINGYHIQD-UHFFFAOYSA-N
XLogP2.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate
CID 61419246
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-[(4-ethenylpiperazin-1-yl)methyl]benzoate
CID 129109029
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
CID 8690662
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
methyl 4-[(4-hydrazinyl-4-methylpiperidin-1-yl)methyl]benzoate
CID 123447312
methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate
CID 60711017
(3,5-dimethylphenyl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 24724523

Frequently Asked Questions

What is the IUPAC name of methyl 4-(thiomorpholin-4-ylmethyl)benzoate?
The IUPAC name of methyl 4-(thiomorpholin-4-ylmethyl)benzoate (CID 10106210) is methyl 4-(thiomorpholin-4-ylmethyl)benzoate.
What is the SMILES notation for methyl 4-(thiomorpholin-4-ylmethyl)benzoate?
The canonical SMILES for methyl 4-(thiomorpholin-4-ylmethyl)benzoate is COC(=O)c1ccc(CN2CCSCC2)cc1.
What is the InChIKey of methyl 4-(thiomorpholin-4-ylmethyl)benzoate?
The InChIKey is LEEYOAINGYHIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-16-13(15)12-4-2-11(3-5-12)10-14-6-8-17-9-7-14/h2-5H,6-10H2,1H3.
What are the key properties of methyl 4-(thiomorpholin-4-ylmethyl)benzoate?
methyl 4-(thiomorpholin-4-ylmethyl)benzoate has a molecular weight of 251.35 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(thiomorpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 10106210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).