3-bromo-5-(thian-2-ylmethylamino)benzoic acid

C13H16BrNO2S — CID 102823212

IUPAC3-bromo-5-(thian-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)cc(NCC2CCCCS2)c1
InChIInChI=1S/C13H16BrNO2S/c14-10-5-9(13(16)17)6-11(7-10)15-8-12-3-1-2-4-18-12/h5-7,12,15H,1-4,8H2,(H,16,17)
InChIKeyKQFDMYWKONSXKV-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.84
Rot. Bonds4

About 3-bromo-5-(thian-2-ylmethylamino)benzoic acid

3-bromo-5-(thian-2-ylmethylamino)benzoic acid (PubChem CID 102823212) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 3-bromo-5-(thian-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(thian-2-ylmethylamino)benzoic acid
PubChem CID102823212
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name3-bromo-5-(thian-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)cc(NCC2CCCCS2)c1
InChIInChI=1S/C13H16BrNO2S/c14-10-5-9(13(16)17)6-11(7-10)15-8-12-3-1-2-4-18-12/h5-7,12,15H,1-4,8H2,(H,16,17)
InChIKeyKQFDMYWKONSXKV-UHFFFAOYSA-N
XLogP3.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(thian-2-ylmethylamino)benzoic acid
CID 102823211
3-bromo-5-(thiolan-2-ylmethylamino)benzonitrile
CID 102816929
3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide
CID 114020072
3-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]benzoic acid
CID 102822587
3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid
CID 102823009
5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid
CID 114895916
4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid
CID 80595320
3-bromo-5-(cyclohexylamino)benzoic acid
CID 82933000
3-nitro-4-(thian-2-ylmethylamino)benzoic acid
CID 80599823
3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid
CID 80585481
2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid
CID 80585485
1-[4-(thiolan-2-ylmethylamino)phenyl]ethanone
CID 114468322

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(thian-2-ylmethylamino)benzoic acid?
The IUPAC name of 3-bromo-5-(thian-2-ylmethylamino)benzoic acid (CID 102823212) is 3-bromo-5-(thian-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-bromo-5-(thian-2-ylmethylamino)benzoic acid?
The canonical SMILES for 3-bromo-5-(thian-2-ylmethylamino)benzoic acid is O=C(O)c1cc(Br)cc(NCC2CCCCS2)c1.
What is the InChIKey of 3-bromo-5-(thian-2-ylmethylamino)benzoic acid?
The InChIKey is KQFDMYWKONSXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c14-10-5-9(13(16)17)6-11(7-10)15-8-12-3-1-2-4-18-12/h5-7,12,15H,1-4,8H2,(H,16,17).
What are the key properties of 3-bromo-5-(thian-2-ylmethylamino)benzoic acid?
3-bromo-5-(thian-2-ylmethylamino)benzoic acid has a molecular weight of 330.25 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(thian-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 102823212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).