2-[4-[(4-methylmorpholin-2-yl)methylsulfinyl]phenyl]acetic acid

C14H19NO4S — CID 79182124

IUPAC2-[4-[(4-methylmorpholin-2-yl)methylsulfinyl]phenyl]acetic acid
SMILESCN1CCOC(CS(=O)c2ccc(CC(=O)O)cc2)C1
InChIInChI=1S/C14H19NO4S/c1-15-6-7-19-12(9-15)10-20(18)13-4-2-11(3-5-13)8-14(16)17/h2-5,12H,6-10H2,1H3,(H,16,17)
InChIKeyDWOLCBITVJXNNS-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.75
Rot. Bonds5

About 2-[4-[(4-methylmorpholin-2-yl)methylsulfinyl]phenyl]acetic acid

2-[4-[(4-methylmorpholin-2-yl)methylsulfinyl]phenyl]acetic acid (PubChem CID 79182124) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[4-[(4-methylmorpholin-2-yl)methylsulfinyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-methylmorpholin-2-yl)methylsulfinyl]phenyl]acetic acid
PubChem CID79182124
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-[4-[(4-methylmorpholin-2-yl)methylsulfinyl]phenyl]acetic acid
SMILESCN1CCOC(CS(=O)c2ccc(CC(=O)O)cc2)C1
InChIInChI=1S/C14H19NO4S/c1-15-6-7-19-12(9-15)10-20(18)13-4-2-11(3-5-13)8-14(16)17/h2-5,12H,6-10H2,1H3,(H,16,17)
InChIKeyDWOLCBITVJXNNS-UHFFFAOYSA-N
XLogP0.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(oxolan-3-ylmethylsulfinyl)phenyl]acetic acid
CID 64927594
N-[(4-methylmorpholin-2-yl)methyl]-2-phenylacetamide
CID 110710224
3-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfinyl]aniline
CID 81191521
2-[4-(2-morpholin-4-yl-2-oxoethyl)sulfinylphenyl]acetic acid
CID 64928981
2-(4-bromophenyl)-1-(4-methylmorpholin-2-yl)ethanone
CID 79078303
2-(4-fluorophenyl)-1-(4-methylmorpholin-2-yl)ethanone
CID 79077203
N-[[(2S)-4-methylmorpholin-2-yl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 95271990
ethane;3-[(2R)-4-methylmorpholin-2-yl]propanoic acid
CID 145006678
N-[(4-methylmorpholin-2-yl)methyl]-1-phenylcyclobutane-1-carboxamide
CID 49094024
4-[(4-methylmorpholin-2-yl)methyl]benzohydrazide
CID 174900728
2-[N-[(4-methylmorpholin-2-yl)methyl]anilino]acetic acid
CID 79182777
2-[4-[(R)-methylsulfinyl]phenyl]-1-[(2R)-2-propylmorpholin-4-yl]ethanone
CID 100654379

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylmorpholin-2-yl)methylsulfinyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-methylmorpholin-2-yl)methylsulfinyl]phenyl]acetic acid (CID 79182124) is 2-[4-[(4-methylmorpholin-2-yl)methylsulfinyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-methylmorpholin-2-yl)methylsulfinyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-methylmorpholin-2-yl)methylsulfinyl]phenyl]acetic acid is CN1CCOC(CS(=O)c2ccc(CC(=O)O)cc2)C1.
What is the InChIKey of 2-[4-[(4-methylmorpholin-2-yl)methylsulfinyl]phenyl]acetic acid?
The InChIKey is DWOLCBITVJXNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-15-6-7-19-12(9-15)10-20(18)13-4-2-11(3-5-13)8-14(16)17/h2-5,12H,6-10H2,1H3,(H,16,17).
What are the key properties of 2-[4-[(4-methylmorpholin-2-yl)methylsulfinyl]phenyl]acetic acid?
2-[4-[(4-methylmorpholin-2-yl)methylsulfinyl]phenyl]acetic acid has a molecular weight of 297.38 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylmorpholin-2-yl)methylsulfinyl]phenyl]acetic acid is sourced from PubChem (CID 79182124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).