5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid

C12H14BrNO2S — CID 114895916

IUPAC5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NCC1CCCS1
InChIInChI=1S/C12H14BrNO2S/c13-8-3-4-11(10(6-8)12(15)16)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)
InChIKeyAXUUEWZTTWLIEN-UHFFFAOYSA-N
MW316.22 g/mol
LogP3.45
Rot. Bonds4

About 5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid

5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid (PubChem CID 114895916) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid
PubChem CID114895916
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NCC1CCCS1
InChIInChI=1S/C12H14BrNO2S/c13-8-3-4-11(10(6-8)12(15)16)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)
InChIKeyAXUUEWZTTWLIEN-UHFFFAOYSA-N
XLogP3.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid
CID 80585375
5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid
CID 107298307
4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid
CID 81243951
4-amino-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585996
3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid
CID 80585481
4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585301
5-bromo-2-(oxan-3-ylmethylamino)benzoic acid
CID 114895502
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
3-bromo-5-(thian-2-ylmethylamino)benzoic acid
CID 102823212
3-nitro-4-(thian-2-ylmethylamino)benzoic acid
CID 80599823
4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid
CID 80584269
2,6-dimethyl-4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid
CID 81053777

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid (CID 114895916) is 5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid is O=C(O)c1cc(Br)ccc1NCC1CCCS1.
What is the InChIKey of 5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid?
The InChIKey is AXUUEWZTTWLIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c13-8-3-4-11(10(6-8)12(15)16)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16).
What are the key properties of 5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid?
5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid has a molecular weight of 316.22 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 114895916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).