2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetic acid

C15H21NO2S — CID 105346194

IUPAC2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetic acid
SMILESCC1SCCN(Cc2ccc(CC(=O)O)cc2)C1C
InChIInChI=1S/C15H21NO2S/c1-11-12(2)19-8-7-16(11)10-14-5-3-13(4-6-14)9-15(17)18/h3-6,11-12H,7-10H2,1-2H3,(H,17,18)
InChIKeyFESDRXUHUWEHES-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.64
Rot. Bonds4

About 2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetic acid

2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetic acid (PubChem CID 105346194) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetic acid
PubChem CID105346194
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetic acid
SMILESCC1SCCN(Cc2ccc(CC(=O)O)cc2)C1C
InChIInChI=1S/C15H21NO2S/c1-11-12(2)19-8-7-16(11)10-14-5-3-13(4-6-14)9-15(17)18/h3-6,11-12H,7-10H2,1-2H3,(H,17,18)
InChIKeyFESDRXUHUWEHES-UHFFFAOYSA-N
XLogP2.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetic acid (CID 105346194) is 2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetic acid is CC1SCCN(Cc2ccc(CC(=O)O)cc2)C1C.
What is the InChIKey of 2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetic acid?
The InChIKey is FESDRXUHUWEHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11-12(2)19-8-7-16(11)10-14-5-3-13(4-6-14)9-15(17)18/h3-6,11-12H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetic acid?
2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetic acid has a molecular weight of 279.41 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 105346194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).