2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid

C12H7BrN4O2S — CID 114888782

IUPAC2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid
SMILESO=C(O)c1c(Br)cccc1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C12H7BrN4O2S/c13-6-2-1-3-7(8(6)12(18)19)20-11-9-10(15-4-14-9)16-5-17-11/h1-5H,(H,18,19)(H,14,15,16,17)
InChIKeyBBPIWRXBYNCLEE-UHFFFAOYSA-N
MW351.19 g/mol
LogP2.96
Rot. Bonds3

About 2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid

2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid (PubChem CID 114888782) has the molecular formula C12H7BrN4O2S and a molecular weight of 351.19 g/mol. Its IUPAC name is 2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid
PubChem CID114888782
Molecular FormulaC12H7BrN4O2S
Molecular Weight351.19 g/mol
Exact Mass349.95
IUPAC Name2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid
SMILESO=C(O)c1c(Br)cccc1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C12H7BrN4O2S/c13-6-2-1-3-7(8(6)12(18)19)20-11-9-10(15-4-14-9)16-5-17-11/h1-5H,(H,18,19)(H,14,15,16,17)
InChIKeyBBPIWRXBYNCLEE-UHFFFAOYSA-N
XLogP2.96
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-(7H-purin-6-ylsulfanyl)aniline
CID 62253599
2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid
CID 104825757
2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 114888743
(2R)-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 7644851
2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 114888829
1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone
CID 62253424
N-[[2-(7H-purin-6-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 63807718
2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
CID 21122775
3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 60793479
N-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide
CID 726078
6-(3-chlorophenyl)sulfanyl-7H-purine
CID 514793
2-chloro-6-(7H-purin-6-ylsulfanyl)pyridine-4-carboxylic acid
CID 62253225

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid?
The IUPAC name of 2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid (CID 114888782) is 2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid.
What is the SMILES notation for 2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid?
The canonical SMILES for 2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid is O=C(O)c1c(Br)cccc1Sc1ncnc2nc[nH]c12.
What is the InChIKey of 2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid?
The InChIKey is BBPIWRXBYNCLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN4O2S/c13-6-2-1-3-7(8(6)12(18)19)20-11-9-10(15-4-14-9)16-5-17-11/h1-5H,(H,18,19)(H,14,15,16,17).
What are the key properties of 2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid?
2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid has a molecular weight of 351.19 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid is sourced from PubChem (CID 114888782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).