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

C11H14N2O2S — CID 12784668

IUPAC5-amino-2-thiomorpholin-4-ylbenzoic acid
SMILESNc1ccc(N2CCSCC2)c(C(=O)O)c1
InChIInChI=1S/C11H14N2O2S/c12-8-1-2-10(9(7-8)11(14)15)13-3-5-16-6-4-13/h1-2,7H,3-6,12H2,(H,14,15)
InChIKeyHTDMMZILJVIOAE-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.52
Rot. Bonds2

About 5-amino-2-thiomorpholin-4-ylbenzoic acid

5-amino-2-thiomorpholin-4-ylbenzoic acid (PubChem CID 12784668) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 5-amino-2-thiomorpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-amino-2-thiomorpholin-4-ylbenzoic acid
PubChem CID12784668
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name5-amino-2-thiomorpholin-4-ylbenzoic acid
SMILESNc1ccc(N2CCSCC2)c(C(=O)O)c1
InChIInChI=1S/C11H14N2O2S/c12-8-1-2-10(9(7-8)11(14)15)13-3-5-16-6-4-13/h1-2,7H,3-6,12H2,(H,14,15)
InChIKeyHTDMMZILJVIOAE-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-thiomorpholin-4-ylbenzoic acid
CID 171782891
5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid
CID 12784702
5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 12784713
5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid
CID 62943071
5-amino-2-(3-phenylazetidin-1-yl)benzoic acid
CID 79689460
5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid
CID 79688545
5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzoic acid
CID 102745193
3-nitro-4-thiomorpholin-4-ylaniline
CID 163212223
5-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 64694563
5-amino-2-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]benzoic acid
CID 67106963
5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide
CID 107458168
2-amino-4-thiomorpholin-4-ylbenzoic acid
CID 104500038

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-thiomorpholin-4-ylbenzoic acid?
The IUPAC name of 5-amino-2-thiomorpholin-4-ylbenzoic acid (CID 12784668) is 5-amino-2-thiomorpholin-4-ylbenzoic acid.
What is the SMILES notation for 5-amino-2-thiomorpholin-4-ylbenzoic acid?
The canonical SMILES for 5-amino-2-thiomorpholin-4-ylbenzoic acid is Nc1ccc(N2CCSCC2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-thiomorpholin-4-ylbenzoic acid?
The InChIKey is HTDMMZILJVIOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c12-8-1-2-10(9(7-8)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 5-amino-2-thiomorpholin-4-ylbenzoic acid?
5-amino-2-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 5-amino-2-thiomorpholin-4-ylbenzoic acid is sourced from PubChem (CID 12784668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).