2-(7-bromoquinolin-4-yl)sulfanylacetic acid

C11H8BrNO2S — CID 43840483

IUPAC2-(7-bromoquinolin-4-yl)sulfanylacetic acid
SMILESO=C(O)CSc1ccnc2cc(Br)ccc12
InChIInChI=1S/C11H8BrNO2S/c12-7-1-2-8-9(5-7)13-4-3-10(8)16-6-11(14)15/h1-5H,6H2,(H,14,15)
InChIKeyBYPIAWGIWDEGGC-UHFFFAOYSA-N
MW298.16 g/mol
LogP3.17
Rot. Bonds3

About 2-(7-bromoquinolin-4-yl)sulfanylacetic acid

2-(7-bromoquinolin-4-yl)sulfanylacetic acid (PubChem CID 43840483) has the molecular formula C11H8BrNO2S and a molecular weight of 298.16 g/mol. Its IUPAC name is 2-(7-bromoquinolin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(7-bromoquinolin-4-yl)sulfanylacetic acid
PubChem CID43840483
Molecular FormulaC11H8BrNO2S
Molecular Weight298.16 g/mol
Exact Mass296.95
IUPAC Name2-(7-bromoquinolin-4-yl)sulfanylacetic acid
SMILESO=C(O)CSc1ccnc2cc(Br)ccc12
InChIInChI=1S/C11H8BrNO2S/c12-7-1-2-8-9(5-7)13-4-3-10(8)16-6-11(14)15/h1-5H,6H2,(H,14,15)
InChIKeyBYPIAWGIWDEGGC-UHFFFAOYSA-N
XLogP3.17
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromoquinolin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(7-bromoquinolin-4-yl)sulfanylacetic acid (CID 43840483) is 2-(7-bromoquinolin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(7-bromoquinolin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(7-bromoquinolin-4-yl)sulfanylacetic acid is O=C(O)CSc1ccnc2cc(Br)ccc12.
What is the InChIKey of 2-(7-bromoquinolin-4-yl)sulfanylacetic acid?
The InChIKey is BYPIAWGIWDEGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2S/c12-7-1-2-8-9(5-7)13-4-3-10(8)16-6-11(14)15/h1-5H,6H2,(H,14,15).
What are the key properties of 2-(7-bromoquinolin-4-yl)sulfanylacetic acid?
2-(7-bromoquinolin-4-yl)sulfanylacetic acid has a molecular weight of 298.16 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromoquinolin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 43840483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).