2-amino-4-thiomorpholin-4-ylbenzoic acid

C11H14N2O2S — CID 104500038

IUPAC2-amino-4-thiomorpholin-4-ylbenzoic acid
SMILESNc1cc(N2CCSCC2)ccc1C(=O)O
InChIInChI=1S/C11H14N2O2S/c12-10-7-8(1-2-9(10)11(14)15)13-3-5-16-6-4-13/h1-2,7H,3-6,12H2,(H,14,15)
InChIKeyYIJVPLURTLSREE-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.52
Rot. Bonds2

About 2-amino-4-thiomorpholin-4-ylbenzoic acid

2-amino-4-thiomorpholin-4-ylbenzoic acid (PubChem CID 104500038) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-amino-4-thiomorpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name2-amino-4-thiomorpholin-4-ylbenzoic acid
PubChem CID104500038
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name2-amino-4-thiomorpholin-4-ylbenzoic acid
SMILESNc1cc(N2CCSCC2)ccc1C(=O)O
InChIInChI=1S/C11H14N2O2S/c12-10-7-8(1-2-9(10)11(14)15)13-3-5-16-6-4-13/h1-2,7H,3-6,12H2,(H,14,15)
InChIKeyYIJVPLURTLSREE-UHFFFAOYSA-N
XLogP1.52
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(8-azaspiro[4.5]decan-8-yl)benzoic acid
CID 104500617
2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 104500037
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 113419808
2-amino-4-(4-ethoxypiperidin-1-yl)benzoic acid
CID 113419739
5-amino-2-thiomorpholin-4-ylbenzoic acid
CID 12784668
2-amino-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid
CID 104500698
2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid
CID 104500811
1-[2-amino-4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
CID 104528170
2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide
CID 107277311
2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid
CID 104500277
2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid
CID 104500618
2-nitro-5-thiomorpholin-4-ylbenzamide
CID 150818863

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-thiomorpholin-4-ylbenzoic acid?
The IUPAC name of 2-amino-4-thiomorpholin-4-ylbenzoic acid (CID 104500038) is 2-amino-4-thiomorpholin-4-ylbenzoic acid.
What is the SMILES notation for 2-amino-4-thiomorpholin-4-ylbenzoic acid?
The canonical SMILES for 2-amino-4-thiomorpholin-4-ylbenzoic acid is Nc1cc(N2CCSCC2)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-thiomorpholin-4-ylbenzoic acid?
The InChIKey is YIJVPLURTLSREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c12-10-7-8(1-2-9(10)11(14)15)13-3-5-16-6-4-13/h1-2,7H,3-6,12H2,(H,14,15).
What are the key properties of 2-amino-4-thiomorpholin-4-ylbenzoic acid?
2-amino-4-thiomorpholin-4-ylbenzoic acid has a molecular weight of 238.31 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-thiomorpholin-4-ylbenzoic acid is sourced from PubChem (CID 104500038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).