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

C13H17NO2S — CID 119135595

IUPAC2-[3-(4-methylphenyl)thiomorpholin-4-yl]acetic acid
SMILESCc1ccc(C2CSCCN2CC(=O)O)cc1
InChIInChI=1S/C13H17NO2S/c1-10-2-4-11(5-3-10)12-9-17-7-6-14(12)8-13(15)16/h2-5,12H,6-9H2,1H3,(H,15,16)
InChIKeyGVRUSPDIPOCGNI-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.17
Rot. Bonds3

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

2-[3-(4-methylphenyl)thiomorpholin-4-yl]acetic acid (PubChem CID 119135595) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)thiomorpholin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)thiomorpholin-4-yl]acetic acid
PubChem CID119135595
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-[3-(4-methylphenyl)thiomorpholin-4-yl]acetic acid
SMILESCc1ccc(C2CSCCN2CC(=O)O)cc1
InChIInChI=1S/C13H17NO2S/c1-10-2-4-11(5-3-10)12-9-17-7-6-14(12)8-13(15)16/h2-5,12H,6-9H2,1H3,(H,15,16)
InChIKeyGVRUSPDIPOCGNI-UHFFFAOYSA-N
XLogP2.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)thiomorpholin-4-yl]acetic acid?
The IUPAC name of 2-[3-(4-methylphenyl)thiomorpholin-4-yl]acetic acid (CID 119135595) is 2-[3-(4-methylphenyl)thiomorpholin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-methylphenyl)thiomorpholin-4-yl]acetic acid?
The canonical SMILES for 2-[3-(4-methylphenyl)thiomorpholin-4-yl]acetic acid is Cc1ccc(C2CSCCN2CC(=O)O)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)thiomorpholin-4-yl]acetic acid?
The InChIKey is GVRUSPDIPOCGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10-2-4-11(5-3-10)12-9-17-7-6-14(12)8-13(15)16/h2-5,12H,6-9H2,1H3,(H,15,16).
What are the key properties of 2-[3-(4-methylphenyl)thiomorpholin-4-yl]acetic acid?
2-[3-(4-methylphenyl)thiomorpholin-4-yl]acetic acid has a molecular weight of 251.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)thiomorpholin-4-yl]acetic acid is sourced from PubChem (CID 119135595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).