2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid

C11H12BrNO2S — CID 104813031

IUPAC2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Br)cn2)CCCS1
InChIInChI=1S/C11H12BrNO2S/c12-8-2-3-9(13-7-8)6-11(10(14)15)4-1-5-16-11/h2-3,7H,1,4-6H2,(H,14,15)
InChIKeyXHNVCIJVAGCTDR-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.74
Rot. Bonds3

About 2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid

2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid (PubChem CID 104813031) has the molecular formula C11H12BrNO2S and a molecular weight of 302.19 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid
PubChem CID104813031
Molecular FormulaC11H12BrNO2S
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC Name2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Br)cn2)CCCS1
InChIInChI=1S/C11H12BrNO2S/c12-8-2-3-9(13-7-8)6-11(10(14)15)4-1-5-16-11/h2-3,7H,1,4-6H2,(H,14,15)
InChIKeyXHNVCIJVAGCTDR-UHFFFAOYSA-N
XLogP2.74
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.74
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)methyl]thiolane-2-carboxylic acid?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid (CID 104813031) is 2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid is O=C(O)C1(Cc2ccc(Br)cn2)CCCS1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid?
The InChIKey is XHNVCIJVAGCTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2S/c12-8-2-3-9(13-7-8)6-11(10(14)15)4-1-5-16-11/h2-3,7H,1,4-6H2,(H,14,15).
What are the key properties of 2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid?
2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid has a molecular weight of 302.19 g/mol, XLogP of 2.74, 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)methyl]thiolane-2-carboxylic acid is sourced from PubChem (CID 104813031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).