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

C12H14BrNO2S — CID 107298307

IUPAC5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NCC1CCSC1
InChIInChI=1S/C12H14BrNO2S/c13-9-1-2-11(10(5-9)12(15)16)14-6-8-3-4-17-7-8/h1-2,5,8,14H,3-4,6-7H2,(H,15,16)
InChIKeyMTJHADBHKNPJOB-UHFFFAOYSA-N
MW316.22 g/mol
LogP3.31
Rot. Bonds4

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

5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid (PubChem CID 107298307) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid
PubChem CID107298307
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NCC1CCSC1
InChIInChI=1S/C12H14BrNO2S/c13-9-1-2-11(10(5-9)12(15)16)14-6-8-3-4-17-7-8/h1-2,5,8,14H,3-4,6-7H2,(H,15,16)
InChIKeyMTJHADBHKNPJOB-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide
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5-hydroxy-2-(thiolan-3-ylmethylcarbamoylamino)benzoic acid
CID 107297476
4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 107298324
4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 83145281
5-bromo-2-[(2-cyclopropylacetyl)amino]benzoic acid
CID 62074315
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
4-bromo-N-(thiolan-3-ylmethyl)pyridin-2-amine
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CID 130504978

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid (CID 107298307) is 5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid is O=C(O)c1cc(Br)ccc1NCC1CCSC1.
What is the InChIKey of 5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid?
The InChIKey is MTJHADBHKNPJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c13-9-1-2-11(10(5-9)12(15)16)14-6-8-3-4-17-7-8/h1-2,5,8,14H,3-4,6-7H2,(H,15,16).
What are the key properties of 5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid?
5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid has a molecular weight of 316.22 g/mol, XLogP of 3.31, 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-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 107298307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).