2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid

C13H10BrNO2S — CID 107112697

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1Sc1ccc(Br)cn1
InChIInChI=1S/C13H10BrNO2S/c1-8-3-2-4-10(13(16)17)12(8)18-11-6-5-9(14)7-15-11/h2-7H,1H3,(H,16,17)
InChIKeyGEOSWIUSIRHULA-UHFFFAOYSA-N
MW324.20 g/mol
LogP4.00
Rot. Bonds3

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid

2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid (PubChem CID 107112697) has the molecular formula C13H10BrNO2S and a molecular weight of 324.20 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid
PubChem CID107112697
Molecular FormulaC13H10BrNO2S
Molecular Weight324.20 g/mol
Exact Mass322.96
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1Sc1ccc(Br)cn1
InChIInChI=1S/C13H10BrNO2S/c1-8-3-2-4-10(13(16)17)12(8)18-11-6-5-9(14)7-15-11/h2-7H,1H3,(H,16,17)
InChIKeyGEOSWIUSIRHULA-UHFFFAOYSA-N
XLogP4.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid (CID 107112697) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1Sc1ccc(Br)cn1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid?
The InChIKey is GEOSWIUSIRHULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2S/c1-8-3-2-4-10(13(16)17)12(8)18-11-6-5-9(14)7-15-11/h2-7H,1H3,(H,16,17).
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid?
2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid has a molecular weight of 324.20 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid is sourced from PubChem (CID 107112697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).