1-(6-bromoquinolin-4-yl)sulfanylcyclopropane-1-carboxylic acid

C13H10BrNO2S — CID 86291820

IUPAC1-(6-bromoquinolin-4-yl)sulfanylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccnc3ccc(Br)cc23)CC1
InChIInChI=1S/C13H10BrNO2S/c14-8-1-2-10-9(7-8)11(3-6-15-10)18-13(4-5-13)12(16)17/h1-3,6-7H,4-5H2,(H,16,17)
InChIKeyPXFIFZZCAMIKLL-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.71
Rot. Bonds3

About 1-(6-bromoquinolin-4-yl)sulfanylcyclopropane-1-carboxylic acid

1-(6-bromoquinolin-4-yl)sulfanylcyclopropane-1-carboxylic acid (PubChem CID 86291820) has the molecular formula C13H10BrNO2S and a molecular weight of 324.20 g/mol. Its IUPAC name is 1-(6-bromoquinolin-4-yl)sulfanylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-bromoquinolin-4-yl)sulfanylcyclopropane-1-carboxylic acid
PubChem CID86291820
Molecular FormulaC13H10BrNO2S
Molecular Weight324.20 g/mol
Exact Mass322.96
IUPAC Name1-(6-bromoquinolin-4-yl)sulfanylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccnc3ccc(Br)cc23)CC1
InChIInChI=1S/C13H10BrNO2S/c14-8-1-2-10-9(7-8)11(3-6-15-10)18-13(4-5-13)12(16)17/h1-3,6-7H,4-5H2,(H,16,17)
InChIKeyPXFIFZZCAMIKLL-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromoquinolin-4-yl)sulfanylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(6-bromoquinolin-4-yl)sulfanylcyclopropane-1-carboxylic acid (CID 86291820) is 1-(6-bromoquinolin-4-yl)sulfanylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(6-bromoquinolin-4-yl)sulfanylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(6-bromoquinolin-4-yl)sulfanylcyclopropane-1-carboxylic acid is O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CC1.
What is the InChIKey of 1-(6-bromoquinolin-4-yl)sulfanylcyclopropane-1-carboxylic acid?
The InChIKey is PXFIFZZCAMIKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2S/c14-8-1-2-10-9(7-8)11(3-6-15-10)18-13(4-5-13)12(16)17/h1-3,6-7H,4-5H2,(H,16,17).
What are the key properties of 1-(6-bromoquinolin-4-yl)sulfanylcyclopropane-1-carboxylic acid?
1-(6-bromoquinolin-4-yl)sulfanylcyclopropane-1-carboxylic acid has a molecular weight of 324.20 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromoquinolin-4-yl)sulfanylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 86291820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).