2-[(5-methyl-3-pyridinyl)methyl]thiolane-2-carboxylic acid

C12H15NO2S — CID 102879867

IUPAC2-[(5-methyl-3-pyridinyl)methyl]thiolane-2-carboxylic acid
SMILESCc1cncc(CC2(C(=O)O)CCCS2)c1
InChIInChI=1S/C12H15NO2S/c1-9-5-10(8-13-7-9)6-12(11(14)15)3-2-4-16-12/h5,7-8H,2-4,6H2,1H3,(H,14,15)
InChIKeyKARQJMJATVVTMP-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.28
Rot. Bonds3

About 2-[(5-methyl-3-pyridinyl)methyl]thiolane-2-carboxylic acid

2-[(5-methyl-3-pyridinyl)methyl]thiolane-2-carboxylic acid (PubChem CID 102879867) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-[(5-methyl-3-pyridinyl)methyl]thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(5-methyl-3-pyridinyl)methyl]thiolane-2-carboxylic acid
PubChem CID102879867
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-[(5-methyl-3-pyridinyl)methyl]thiolane-2-carboxylic acid
SMILESCc1cncc(CC2(C(=O)O)CCCS2)c1
InChIInChI=1S/C12H15NO2S/c1-9-5-10(8-13-7-9)6-12(11(14)15)3-2-4-16-12/h5,7-8H,2-4,6H2,1H3,(H,14,15)
InChIKeyKARQJMJATVVTMP-UHFFFAOYSA-N
XLogP2.28
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-3-pyridinyl)methyl]thiolane-2-carboxylic acid?
The IUPAC name of 2-[(5-methyl-3-pyridinyl)methyl]thiolane-2-carboxylic acid (CID 102879867) is 2-[(5-methyl-3-pyridinyl)methyl]thiolane-2-carboxylic acid.
What is the SMILES notation for 2-[(5-methyl-3-pyridinyl)methyl]thiolane-2-carboxylic acid?
The canonical SMILES for 2-[(5-methyl-3-pyridinyl)methyl]thiolane-2-carboxylic acid is Cc1cncc(CC2(C(=O)O)CCCS2)c1.
What is the InChIKey of 2-[(5-methyl-3-pyridinyl)methyl]thiolane-2-carboxylic acid?
The InChIKey is KARQJMJATVVTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-9-5-10(8-13-7-9)6-12(11(14)15)3-2-4-16-12/h5,7-8H,2-4,6H2,1H3,(H,14,15).
What are the key properties of 2-[(5-methyl-3-pyridinyl)methyl]thiolane-2-carboxylic acid?
2-[(5-methyl-3-pyridinyl)methyl]thiolane-2-carboxylic acid has a molecular weight of 237.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-3-pyridinyl)methyl]thiolane-2-carboxylic acid is sourced from PubChem (CID 102879867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).