2-[(3-bromo-2-pyridinyl)sulfanyl]cyclobutane-1-carboxylic acid

C10H10BrNO2S — CID 80996905

IUPAC2-[(3-bromo-2-pyridinyl)sulfanyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1Sc1ncccc1Br
InChIInChI=1S/C10H10BrNO2S/c11-7-2-1-5-12-9(7)15-8-4-3-6(8)10(13)14/h1-2,5-6,8H,3-4H2,(H,13,14)
InChIKeySALWGBSJQQCTGJ-UHFFFAOYSA-N
MW288.17 g/mol
LogP2.80
Rot. Bonds3

About 2-[(3-bromo-2-pyridinyl)sulfanyl]cyclobutane-1-carboxylic acid

2-[(3-bromo-2-pyridinyl)sulfanyl]cyclobutane-1-carboxylic acid (PubChem CID 80996905) has the molecular formula C10H10BrNO2S and a molecular weight of 288.17 g/mol. Its IUPAC name is 2-[(3-bromo-2-pyridinyl)sulfanyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromo-2-pyridinyl)sulfanyl]cyclobutane-1-carboxylic acid
PubChem CID80996905
Molecular FormulaC10H10BrNO2S
Molecular Weight288.17 g/mol
Exact Mass286.96
IUPAC Name2-[(3-bromo-2-pyridinyl)sulfanyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1Sc1ncccc1Br
InChIInChI=1S/C10H10BrNO2S/c11-7-2-1-5-12-9(7)15-8-4-3-6(8)10(13)14/h1-2,5-6,8H,3-4H2,(H,13,14)
InChIKeySALWGBSJQQCTGJ-UHFFFAOYSA-N
XLogP2.80
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-pyridinyl)sulfanyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(3-bromo-2-pyridinyl)sulfanyl]cyclobutane-1-carboxylic acid (CID 80996905) is 2-[(3-bromo-2-pyridinyl)sulfanyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-bromo-2-pyridinyl)sulfanyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(3-bromo-2-pyridinyl)sulfanyl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1Sc1ncccc1Br.
What is the InChIKey of 2-[(3-bromo-2-pyridinyl)sulfanyl]cyclobutane-1-carboxylic acid?
The InChIKey is SALWGBSJQQCTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2S/c11-7-2-1-5-12-9(7)15-8-4-3-6(8)10(13)14/h1-2,5-6,8H,3-4H2,(H,13,14).
What are the key properties of 2-[(3-bromo-2-pyridinyl)sulfanyl]cyclobutane-1-carboxylic acid?
2-[(3-bromo-2-pyridinyl)sulfanyl]cyclobutane-1-carboxylic acid has a molecular weight of 288.17 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-pyridinyl)sulfanyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 80996905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).