2-[4-[2-(3,4-dimethylphenoxy)acetyl]thiomorpholin-3-yl]acetic acid

C16H21NO4S — CID 119210474

IUPAC2-[4-[2-(3,4-dimethylphenoxy)acetyl]thiomorpholin-3-yl]acetic acid
SMILESCc1ccc(OCC(=O)N2CCSCC2CC(=O)O)cc1C
InChIInChI=1S/C16H21NO4S/c1-11-3-4-14(7-12(11)2)21-9-15(18)17-5-6-22-10-13(17)8-16(19)20/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,19,20)
InChIKeyHEQKYWCGWOGXME-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.10
Rot. Bonds5

About 2-[4-[2-(3,4-dimethylphenoxy)acetyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-(3,4-dimethylphenoxy)acetyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210474) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dimethylphenoxy)acetyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(3,4-dimethylphenoxy)acetyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210474
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name2-[4-[2-(3,4-dimethylphenoxy)acetyl]thiomorpholin-3-yl]acetic acid
SMILESCc1ccc(OCC(=O)N2CCSCC2CC(=O)O)cc1C
InChIInChI=1S/C16H21NO4S/c1-11-3-4-14(7-12(11)2)21-9-15(18)17-5-6-22-10-13(17)8-16(19)20/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,19,20)
InChIKeyHEQKYWCGWOGXME-UHFFFAOYSA-N
XLogP2.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid
CID 120686600
2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid
CID 119210682
2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636323
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 97318583
1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79371658
1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 43092192
2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445043
2-[4-[2-(2-methoxyethylamino)acetyl]thiomorpholin-3-yl]acetic acid
CID 79291484
2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)thiomorpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione
CID 139821811
2-[4-[2-(cyclopropylmethoxy)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210529
2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid
CID 66444292

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dimethylphenoxy)acetyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(3,4-dimethylphenoxy)acetyl]thiomorpholin-3-yl]acetic acid (CID 119210474) is 2-[4-[2-(3,4-dimethylphenoxy)acetyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(3,4-dimethylphenoxy)acetyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(3,4-dimethylphenoxy)acetyl]thiomorpholin-3-yl]acetic acid is Cc1ccc(OCC(=O)N2CCSCC2CC(=O)O)cc1C.
What is the InChIKey of 2-[4-[2-(3,4-dimethylphenoxy)acetyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is HEQKYWCGWOGXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-11-3-4-14(7-12(11)2)21-9-15(18)17-5-6-22-10-13(17)8-16(19)20/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[2-(3,4-dimethylphenoxy)acetyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-(3,4-dimethylphenoxy)acetyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 323.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-dimethylphenoxy)acetyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).