2-[4-[2-(3-methylphenoxy)ethyl]thiomorpholin-3-yl]acetic acid

C15H21NO3S — CID 66443406

IUPAC2-[4-[2-(3-methylphenoxy)ethyl]thiomorpholin-3-yl]acetic acid
SMILESCc1cccc(OCCN2CCSCC2CC(=O)O)c1
InChIInChI=1S/C15H21NO3S/c1-12-3-2-4-14(9-12)19-7-5-16-6-8-20-11-13(16)10-15(17)18/h2-4,9,13H,5-8,10-11H2,1H3,(H,17,18)
InChIKeyYDUVIBUAGUDHIE-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.27
Rot. Bonds6

About 2-[4-[2-(3-methylphenoxy)ethyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-(3-methylphenoxy)ethyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66443406) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-[4-[2-(3-methylphenoxy)ethyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(3-methylphenoxy)ethyl]thiomorpholin-3-yl]acetic acid
PubChem CID66443406
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-[4-[2-(3-methylphenoxy)ethyl]thiomorpholin-3-yl]acetic acid
SMILESCc1cccc(OCCN2CCSCC2CC(=O)O)c1
InChIInChI=1S/C15H21NO3S/c1-12-3-2-4-14(9-12)19-7-5-16-6-8-20-11-13(16)10-15(17)18/h2-4,9,13H,5-8,10-11H2,1H3,(H,17,18)
InChIKeyYDUVIBUAGUDHIE-UHFFFAOYSA-N
XLogP2.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-methoxyethyl)thiomorpholin-3-yl]acetic acid
CID 66444150
2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
CID 66444586
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222
2-[1-[2-(3,5-dimethylphenoxy)ethyl]piperidin-2-yl]acetic acid
CID 61010857
2-[4-[(2,4-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66421183
2-[4-(2-propan-2-yloxyethyl)thiomorpholin-3-yl]acetic acid
CID 66444360
2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445166
[3-methyl-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]methanol
CID 102788914
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
[1-[2-(3-methylphenoxy)ethyl]piperidin-2-yl]methanamine;hydrochloride
CID 119915967
2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210824
2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid
CID 119178022

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-methylphenoxy)ethyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(3-methylphenoxy)ethyl]thiomorpholin-3-yl]acetic acid (CID 66443406) is 2-[4-[2-(3-methylphenoxy)ethyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(3-methylphenoxy)ethyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(3-methylphenoxy)ethyl]thiomorpholin-3-yl]acetic acid is Cc1cccc(OCCN2CCSCC2CC(=O)O)c1.
What is the InChIKey of 2-[4-[2-(3-methylphenoxy)ethyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is YDUVIBUAGUDHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-12-3-2-4-14(9-12)19-7-5-16-6-8-20-11-13(16)10-15(17)18/h2-4,9,13H,5-8,10-11H2,1H3,(H,17,18).
What are the key properties of 2-[4-[2-(3-methylphenoxy)ethyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-(3-methylphenoxy)ethyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 295.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-methylphenoxy)ethyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).