2-(4-methylsulfanylphenyl)-2-morpholin-4-ylacetic acid

C13H17NO3S — CID 43803324

IUPAC2-(4-methylsulfanylphenyl)-2-morpholin-4-ylacetic acid
SMILESCSc1ccc(C(C(=O)O)N2CCOCC2)cc1
InChIInChI=1S/C13H17NO3S/c1-18-11-4-2-10(3-5-11)12(13(15)16)14-6-8-17-9-7-14/h2-5,12H,6-9H2,1H3,(H,15,16)
InChIKeyGJPXUCQQPMEEEG-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.87
Rot. Bonds4

About 2-(4-methylsulfanylphenyl)-2-morpholin-4-ylacetic acid

2-(4-methylsulfanylphenyl)-2-morpholin-4-ylacetic acid (PubChem CID 43803324) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-2-morpholin-4-ylacetic acid.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-2-morpholin-4-ylacetic acid
PubChem CID43803324
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-(4-methylsulfanylphenyl)-2-morpholin-4-ylacetic acid
SMILESCSc1ccc(C(C(=O)O)N2CCOCC2)cc1
InChIInChI=1S/C13H17NO3S/c1-18-11-4-2-10(3-5-11)12(13(15)16)14-6-8-17-9-7-14/h2-5,12H,6-9H2,1H3,(H,15,16)
InChIKeyGJPXUCQQPMEEEG-UHFFFAOYSA-N
XLogP1.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-2-morpholin-4-ylacetic acid?
The IUPAC name of 2-(4-methylsulfanylphenyl)-2-morpholin-4-ylacetic acid (CID 43803324) is 2-(4-methylsulfanylphenyl)-2-morpholin-4-ylacetic acid.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-2-morpholin-4-ylacetic acid?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-2-morpholin-4-ylacetic acid is CSc1ccc(C(C(=O)O)N2CCOCC2)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-2-morpholin-4-ylacetic acid?
The InChIKey is GJPXUCQQPMEEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-18-11-4-2-10(3-5-11)12(13(15)16)14-6-8-17-9-7-14/h2-5,12H,6-9H2,1H3,(H,15,16).
What are the key properties of 2-(4-methylsulfanylphenyl)-2-morpholin-4-ylacetic acid?
2-(4-methylsulfanylphenyl)-2-morpholin-4-ylacetic acid has a molecular weight of 267.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-2-morpholin-4-ylacetic acid is sourced from PubChem (CID 43803324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).