2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid

C12H8BrNO2S — CID 104776612

IUPAC2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1Sc1ccncc1Br
InChIInChI=1S/C12H8BrNO2S/c13-9-7-14-6-5-11(9)17-10-4-2-1-3-8(10)12(15)16/h1-7H,(H,15,16)
InChIKeySKTWZSUABIYJBZ-UHFFFAOYSA-N
MW310.17 g/mol
LogP3.69
Rot. Bonds3

About 2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid

2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid (PubChem CID 104776612) has the molecular formula C12H8BrNO2S and a molecular weight of 310.17 g/mol. Its IUPAC name is 2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid
PubChem CID104776612
Molecular FormulaC12H8BrNO2S
Molecular Weight310.17 g/mol
Exact Mass308.95
IUPAC Name2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1Sc1ccncc1Br
InChIInChI=1S/C12H8BrNO2S/c13-9-7-14-6-5-11(9)17-10-4-2-1-3-8(10)12(15)16/h1-7H,(H,15,16)
InChIKeySKTWZSUABIYJBZ-UHFFFAOYSA-N
XLogP3.69
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3-bromo-4-pyridinyl)sulfanyl]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

4-(2-fluorophenyl)sulfanylpyridine-3-carboxylic acid
CID 81237081
5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid
CID 113451989
4-[(3-bromo-4-pyridinyl)sulfanyl]naphthalen-1-ol
CID 104777738
3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
CID 114289002
4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid
CID 113298489
2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid
CID 104776610
2-(6-chloropyrazin-2-yl)sulfanylbenzoic acid
CID 114335537
4-(2-bromophenyl)sulfanylquinoline-3-carboxylic acid
CID 61340802
2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic acid
CID 79713427
(3-bromo-4-pyridinyl)-phenylmethanone
CID 102419732
3-naphthalen-2-ylsulfanylpyridine-4-carboxylic acid
CID 114289004
2-[(3-bromo-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine
CID 104779064

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid?
The IUPAC name of 2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid (CID 104776612) is 2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid.
What is the SMILES notation for 2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid?
The canonical SMILES for 2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid is O=C(O)c1ccccc1Sc1ccncc1Br.
What is the InChIKey of 2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid?
The InChIKey is SKTWZSUABIYJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO2S/c13-9-7-14-6-5-11(9)17-10-4-2-1-3-8(10)12(15)16/h1-7H,(H,15,16).
What are the key properties of 2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid?
2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid has a molecular weight of 310.17 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid is sourced from PubChem (CID 104776612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).