2-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzoic acid

C14H19NO3S — CID 113498440

IUPAC2-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzoic acid
SMILESCC1CN(CCOc2ccccc2C(=O)O)CCS1
InChIInChI=1S/C14H19NO3S/c1-11-10-15(7-9-19-11)6-8-18-13-5-3-2-4-12(13)14(16)17/h2-5,11H,6-10H2,1H3,(H,16,17)
InChIKeyMXNWCZPQENJUPX-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.20
Rot. Bonds5

About 2-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzoic acid

2-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzoic acid (PubChem CID 113498440) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzoic acid
PubChem CID113498440
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzoic acid
SMILESCC1CN(CCOc2ccccc2C(=O)O)CCS1
InChIInChI=1S/C14H19NO3S/c1-11-10-15(7-9-19-11)6-8-18-13-5-3-2-4-12(13)14(16)17/h2-5,11H,6-10H2,1H3,(H,16,17)
InChIKeyMXNWCZPQENJUPX-UHFFFAOYSA-N
XLogP2.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 63608700
2-(2-thiomorpholin-4-ylethoxy)benzoic acid
CID 43532595
2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63622429
2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid
CID 26582010
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
CID 40801831
2-[2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]ethoxy]benzoic acid
CID 102933390
2-[2-(2-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 23009931
2-[2-(3-anilinopyrrolidin-1-yl)ethoxy]benzoic acid
CID 167821181
2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 43532589
2-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoic acid
CID 23009919
1-[2-[2-[(3S)-3-methylpiperazin-1-yl]ethoxy]phenyl]ethanone
CID 104976918
2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 60973416

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzoic acid (CID 113498440) is 2-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzoic acid is CC1CN(CCOc2ccccc2C(=O)O)CCS1.
What is the InChIKey of 2-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzoic acid?
The InChIKey is MXNWCZPQENJUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11-10-15(7-9-19-11)6-8-18-13-5-3-2-4-12(13)14(16)17/h2-5,11H,6-10H2,1H3,(H,16,17).
What are the key properties of 2-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzoic acid?
2-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzoic acid is sourced from PubChem (CID 113498440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).