3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid

C13H16BrNO2S — CID 107297022

IUPAC3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC2CCSC2)c(Br)c1
InChIInChI=1S/C13H16BrNO2S/c14-12-5-10(13(16)17)1-2-11(12)7-15-6-9-3-4-18-8-9/h1-2,5,9,15H,3-4,6-8H2,(H,16,17)
InChIKeyYNRRJRYIAWUDKO-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.99
Rot. Bonds5

About 3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid

3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid (PubChem CID 107297022) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid
PubChem CID107297022
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC2CCSC2)c(Br)c1
InChIInChI=1S/C13H16BrNO2S/c14-12-5-10(13(16)17)1-2-11(12)7-15-6-9-3-4-18-8-9/h1-2,5,9,15H,3-4,6-8H2,(H,16,17)
InChIKeyYNRRJRYIAWUDKO-UHFFFAOYSA-N
XLogP2.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839
3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid
CID 106004214
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid
CID 106325988
N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131948
4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol
CID 107295244
3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid
CID 107297502
3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
CID 103237239
3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid
CID 103264467
3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 103245649
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166210
N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131239

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid (CID 107297022) is 3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid is O=C(O)c1ccc(CNCC2CCSC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid?
The InChIKey is YNRRJRYIAWUDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c14-12-5-10(13(16)17)1-2-11(12)7-15-6-9-3-4-18-8-9/h1-2,5,9,15H,3-4,6-8H2,(H,16,17).
What are the key properties of 3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid?
3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid has a molecular weight of 330.25 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid is sourced from PubChem (CID 107297022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).